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Pharmaceutical impurity

Oxazepam Related Compound B

Oxazepam Related Compound B is listed in the pharmaceutical impurity collection under CAS 1824-74-4. Its represented structure has formula C17H13ClN2O3 and a calculated molecular weight of 328.75 g/mol.

2D chemical structure

O O N C l N H O

Chemical identity

Catalog name
Oxazepam Related Compound B
Common name
Oxazepam Related Compound B
Chemical name
Not available
CAS
1824-74-4
SMILES
CC(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N=C1O
InChI
InChI=1S/C17H13ClN2O3/c1-10(21)23-17-16(22)19-14-8-7-12(18)9-13(14)15(20-17)11-5-3-2-4-6-11/h2-9,17H,1H3,(H,19,22)
InChIKey
FYRWUTOZBRWYCS-UHFFFAOYSA-N
Associated API
oxazepam | Oxazepam

Record ID: A92aef81711d1

Computed properties

C17H13ClN2O3 Molecular formula
328.755 g/molMolecular weight
328.0615 DaMonoisotopic exact mass
71.25 ŲTopological polar surface area
3.6682 Calculated LogP (Wildman–Crippen)
88.8108 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
1 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. 1 potential atom stereocenters have unspecified configuration.

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 Cl H N O 0 4 8 12 16 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 weight328.75552.75
Calculated LogP (Wildman–Crippen)3.668273.59
Topological polar surface area71.2550.80
Hydrogen-bond acceptors450.68
Hydrogen-bond donors138.08
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC17H13ClN2O3dimensionless
Molecular weight328.755g/mol
Monoisotopic exact mass328.0615Da
Topological polar surface area71.25Ų
Calculated LogP (Wildman–Crippen)3.6682dimensionless
Molar refractivity (Wildman–Crippen)88.8108cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors1count
Rotatable bonds (strict)2count
Heavy atoms23count
Heteroatoms6count
Rings3count
Aromatic rings2count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.1176fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area137.4706Ų
Valence electrons116count
Radical electrons0count
Bertz complexity815.8431index
Balaban J2.2103index

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 Oxazepam Related Compound B

Qualification and safety assessment of Oxazepam Related Compound B

Explore toxicological qualification of Oxazepam Related Compound B and ICH M7 mutagenic impurity assessment of Oxazepam Related Compound B for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Oxazepam Related Compound B and acceptable intake and limit justification for Oxazepam Related Compound B. 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 Oxazepam Related Compound B

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