7-chloro-5-phenyl-1-(prop-2-yn-1-yl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 130363
• Molecular Formular: C18H13ClN2O
• Molecular Mass: 308.76162
• Monoisotopic Mass: 308.07164073
• SMILES: Clc1cc2c(N(C(=O)CN=C2c2ccccc2)CC#C)cc1
• Canonical SMILES: C#CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1
• InChI: InChI=1S/C18H13ClN2O/c1-2-10-21-16-9-8-14(19)11-15(16)18(20-12-17(21)22)13-6-4-3-5-7-13/h1,3-9,11H,10,12H2
• InChIKey: MFZOSKPPVCIFMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-phenyl-1-(prop-2-yn-1-yl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: domar
• Synonyms: 9-chloro-6-phenyl-2-prop-2-ynyl-2,5-diazabicyclo[5.4.0]undeca-5,8,10,12-tetraen-3-one; Pinazepam

Database IDs

• CAS Number: 52463-83-9
• PubChem SID: 162224642
• PubChem CID: 40391
• ATC CODE: N05BA14
• CHEMBL: 1213352
• Chemspider ID: 36899
• KEGG ID: D07314
• Unique Ingredient Identifier: 5286RBZ882
• Wikipedia Title: Pinazepam

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3031173
• LogD (pH = 7.4): 3.3041563
• Log P: 3.3041697
• Molar Refractivity: 87.3921 cm^3
• Polarizability: 32.903564 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Excretion: Renal
• Metabolism: Hepatic
• Legal Status: Schedule IV(US)