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Pharmaceutical impurity

Brexpiprazole Impurity 42

Brexpiprazole Impurity 42 is listed in the pharmaceutical impurity collection under CAS 2116542-19-7. Its represented structure has formula C22H20N2O4 and a calculated molecular weight of 376.41 g/mol.

2D chemical structure

O O O O H N N H

Chemical identity

Catalog name
Brexpiprazole Impurity 42
Common name
Brexpiprazole Impurity 42
Chemical name
7-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butoxy]-1H-quinolin-2-one
CAS
2116542-19-7
SMILES
O=c1ccc2ccc(OCCCCOc3ccc4ccc(=O)[nH]c4c3)cc2[nH]1
InChI
InChI=1S/C22H20N2O4/c25-21-9-5-15-3-7-17(13-19(15)23-21)27-11-1-2-12-28-18-8-4-16-6-10-22(26)24-20(16)14-18/h3-10,13-14H,1-2,11-12H2,(H,23,25)(H,24,26)
InChIKey
HUZZJLWJYPLYOL-UHFFFAOYSA-N
Associated API
Brexpiprazole

Record ID: A3130f6e64f9e

Computed properties

C22H20N2O4 Molecular formula
376.412 g/molMolecular weight
376.1423 DaMonoisotopic exact mass
84.18 ŲTopological polar surface area
3.6076 Calculated LogP (Wildman–Crippen)
109.3614 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
2 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 H N O 0 5 10 15 20 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 weight376.41264.02
Calculated LogP (Wildman–Crippen)3.607672.54
Topological polar surface area84.1861.39
Hydrogen-bond acceptors450.68
Hydrogen-bond donors264.87
Rotatable bonds (strict)776.94

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC22H20N2O4dimensionless
Molecular weight376.412g/mol
Monoisotopic exact mass376.1423Da
Topological polar surface area84.18Ų
Calculated LogP (Wildman–Crippen)3.6076dimensionless
Molar refractivity (Wildman–Crippen)109.3614cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors2count
Rotatable bonds (strict)7count
Heavy atoms28count
Heteroatoms6count
Rings4count
Aromatic rings4count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles2count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.1818fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area160.301Ų
Valence electrons142count
Radical electrons0count
Bertz complexity1,129.0932index
Balaban J1.2477index

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 Brexpiprazole Impurity 42

Qualification and safety assessment of Brexpiprazole Impurity 42

Explore toxicological qualification of Brexpiprazole Impurity 42 and ICH M7 mutagenic impurity assessment of Brexpiprazole Impurity 42 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Brexpiprazole Impurity 42 and acceptable intake and limit justification for Brexpiprazole Impurity 42. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

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.

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