Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

Desfluoro Risperidone

Desfluoro Risperidone is listed in the pharmaceutical impurity collection under CAS 106266-09-5. Its represented structure has formula C23H28N4O2 and a calculated molecular weight of 392.50 g/mol.

2D chemical structure

N N O N N O

Chemical identity

Catalog name
Desfluoro Risperidone
Common name
Desfluoro Risperidone
Chemical name
3-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CAS
106266-09-5
SMILES
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4ccccc34)CC1)CCCC2
InChI
InChI=1S/C23H28N4O2/c1-16-18(23(28)27-12-5-4-8-21(27)24-16)11-15-26-13-9-17(10-14-26)22-19-6-2-3-7-20(19)29-25-22/h2-3,6-7,17H,4-5,8-15H2,1H3
InChIKey
PLOGUXWMVNJOPF-UHFFFAOYSA-N
Associated API
Risperidone

Record ID: Aa084c70a1dd5

Computed properties

C23H28N4O2 Molecular formula
392.503 g/molMolecular weight
392.2212 DaMonoisotopic exact mass
64.16 ŲTopological polar surface area
3.4513 Calculated LogP (Wildman–Crippen)
112.3 cm³/molMolar refractivity (Wildman–Crippen)
5 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 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 6 12 18 24 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 weight392.50367.90
Calculated LogP (Wildman–Crippen)3.451370.06
Topological polar surface area64.1644.85
Hydrogen-bond acceptors565.12
Hydrogen-bond donors011.28
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC23H28N4O2dimensionless
Molecular weight392.503g/mol
Monoisotopic exact mass392.2212Da
Topological polar surface area64.16Ų
Calculated LogP (Wildman–Crippen)3.4513dimensionless
Molar refractivity (Wildman–Crippen)112.3cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors0count
Rotatable bonds (strict)4count
Heavy atoms29count
Heteroatoms6count
Rings5count
Aromatic rings3count
Aliphatic rings2count
Saturated rings1count
Aromatic heterocycles2count
Aliphatic heterocycles2count
Saturated heterocycles1count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.5217fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area170.0738Ų
Valence electrons152count
Radical electrons0count
Bertz complexity1,076.1616index
Balaban J1.2336index

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 Desfluoro Risperidone

Qualification and safety assessment of Desfluoro Risperidone

Explore toxicological qualification of Desfluoro Risperidone and ICH M7 mutagenic impurity assessment of Desfluoro Risperidone for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Desfluoro Risperidone and acceptable intake and limit justification for Desfluoro Risperidone. 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 Desfluoro Risperidone

Explore Altox services and software through the Altox Pharma-Hub.