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Pharmaceutical impurity

3-[2-[4-[4-Fluoro-2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]benzoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido-[1,2-a]pyrimidin-4-one

3-[2-[4-[4-Fluoro-2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]benzoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido-[1,2-a]pyrimidin-4-one is listed in the pharmaceutical impurity collection under CAS 1329796-66-8. Its represented structure has formula C35H39F2N5O3 and a calculated molecular weight of 615.73 g/mol.

2D chemical structure

N N O N O F N N O F

Chemical identity

Catalog name
3-[2-[4-[4-Fluoro-2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]benzoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido-[1,2-a]pyrimidin-4-one
Common name
Not available
Chemical name
3-[2-[4-[4-fluoro-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]benzoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CAS
1329796-66-8
SMILES
Cc1nc2n(c(=O)c1CCN1CCC(C(=O)c3ccc(F)cc3N3CCC(c4noc5cc(F)ccc45)CC3)CC1)CCCC2
InChI
InChI=1S/C35H39F2N5O3/c1-22-27(35(44)42-14-3-2-4-32(42)38-22)13-17-40-15-9-24(10-16-40)34(43)28-7-5-25(36)20-30(28)41-18-11-23(12-19-41)33-29-8-6-26(37)21-31(29)45-39-33/h5-8,20-21,23-24H,2-4,9-19H2,1H3
InChIKey
KFSXRPYSFQCHPR-UHFFFAOYSA-N
Associated API
Matrix - API Family Risperidone

Record ID: A09ce7fa91edd

Computed properties

C35H39F2N5O3 Molecular formula
615.725 g/molMolecular weight
615.3021 DaMonoisotopic exact mass
84.47 ŲTopological polar surface area
5.8288 Calculated LogP (Wildman–Crippen)
167.9255 cm³/molMolar refractivity (Wildman–Crippen)
7 countHydrogen-bond acceptors
0 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C F H N O 0 10 20 30 40 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight615.72592.60
Calculated LogP (Wildman–Crippen)5.828894.19
Topological polar surface area84.4761.49
Hydrogen-bond acceptors783.12
Hydrogen-bond donors011.28
Rotatable bonds (strict)776.94

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC35H39F2N5O3dimensionless
Molecular weight615.725g/mol
Monoisotopic exact mass615.3021Da
Topological polar surface area84.47Ų
Calculated LogP (Wildman–Crippen)5.8288dimensionless
Molar refractivity (Wildman–Crippen)167.9255cm³/mol
Hydrogen-bond acceptors7count
Hydrogen-bond donors0count
Rotatable bonds (strict)7count
Heavy atoms45count
Heteroatoms10count
Rings7count
Aromatic rings4count
Aliphatic rings3count
Saturated rings2count
Aromatic heterocycles2count
Aliphatic heterocycles3count
Saturated heterocycles2count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4857fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area260.5671Ų
Valence electrons236count
Radical electrons0count
Bertz complexity1,784.0894index
Balaban J0.9794index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for 3-[2-[4-[4-Fluoro-2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]benzoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido-[1,2-a]pyrimidin-4-one

Qualification and safety assessment of 3-[2-[4-[4-Fluoro-2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]benzoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido-[1,2-a]pyrimidin-4-one

Explore toxicological qualification of 3-[2-[4-[4-Fluoro-2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]benzoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido-[1,2-a]pyrimidin-4-one and ICH M7 mutagenic impurity assessment of 3-[2-[4-[4-Fluoro-2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]benzoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido-[1,2-a]pyrimidin-4-one for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 3-[2-[4-[4-Fluoro-2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]benzoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido-[1,2-a]pyrimidin-4-one and acceptable intake and limit justification for 3-[2-[4-[4-Fluoro-2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]benzoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido-[1,2-a]pyrimidin-4-one. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

Discuss an assessment for 3-[2-[4-[4-Fluoro-2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]benzoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido-[1,2-a]pyrimidin-4-one

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