(3S)-2-oxo-1-phenyl-3H-1,4-benzodiazepine-3-carboxamide

C16H13N3O2 — CID 68856592

IUPAC(3S)-2-oxo-1-phenyl-3H-1,4-benzodiazepine-3-carboxamide
SMILESNC(=O)[C@@H]1N=Cc2ccccc2N(c2ccccc2)C1=O
InChIInChI=1S/C16H13N3O2/c17-15(20)14-16(21)19(12-7-2-1-3-8-12)13-9-5-4-6-11(13)10-18-14/h1-10,14H,(H2,17,20)/t14-/m0/s1
InChIKeyXRXXESQEMUUDBO-AWEZNQCLSA-N
MW279.30 g/mol
LogP1.64
Rot. Bonds2

About (3S)-2-oxo-1-phenyl-3H-1,4-benzodiazepine-3-carboxamide

(3S)-2-oxo-1-phenyl-3H-1,4-benzodiazepine-3-carboxamide (PubChem CID 68856592) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is (3S)-2-oxo-1-phenyl-3H-1,4-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-oxo-1-phenyl-3H-1,4-benzodiazepine-3-carboxamide
PubChem CID68856592
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name(3S)-2-oxo-1-phenyl-3H-1,4-benzodiazepine-3-carboxamide
SMILESNC(=O)[C@@H]1N=Cc2ccccc2N(c2ccccc2)C1=O
InChIInChI=1S/C16H13N3O2/c17-15(20)14-16(21)19(12-7-2-1-3-8-12)13-9-5-4-6-11(13)10-18-14/h1-10,14H,(H2,17,20)/t14-/m0/s1
InChIKeyXRXXESQEMUUDBO-AWEZNQCLSA-N
XLogP1.64
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3S)-2-oxo-1-phenyl-3H-1,4-benzodiazepine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-2-oxo-1-phenyl-3H-1,4-benzodiazepine-3-carboxamide?
The IUPAC name of (3S)-2-oxo-1-phenyl-3H-1,4-benzodiazepine-3-carboxamide (CID 68856592) is (3S)-2-oxo-1-phenyl-3H-1,4-benzodiazepine-3-carboxamide.
What is the SMILES notation for (3S)-2-oxo-1-phenyl-3H-1,4-benzodiazepine-3-carboxamide?
The canonical SMILES for (3S)-2-oxo-1-phenyl-3H-1,4-benzodiazepine-3-carboxamide is NC(=O)[C@@H]1N=Cc2ccccc2N(c2ccccc2)C1=O.
What is the InChIKey of (3S)-2-oxo-1-phenyl-3H-1,4-benzodiazepine-3-carboxamide?
The InChIKey is XRXXESQEMUUDBO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H13N3O2/c17-15(20)14-16(21)19(12-7-2-1-3-8-12)13-9-5-4-6-11(13)10-18-14/h1-10,14H,(H2,17,20)/t14-/m0/s1.
What are the key properties of (3S)-2-oxo-1-phenyl-3H-1,4-benzodiazepine-3-carboxamide?
(3S)-2-oxo-1-phenyl-3H-1,4-benzodiazepine-3-carboxamide has a molecular weight of 279.30 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-oxo-1-phenyl-3H-1,4-benzodiazepine-3-carboxamide is sourced from PubChem (CID 68856592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).