N-(2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-7-yl)acetamide

• ChemBase ID: 158931
• Molecular Formular: C17H15N3O2
• Molecular Mass: 293.3199
• Monoisotopic Mass: 293.11642674
• SMILES: C1(=NCC(=O)Nc2c1cc(cc2)NC(=O)C)c1ccccc1
• Canonical SMILES: O=C1CN=C(c2c(N1)ccc(c2)NC(=O)C)c1ccccc1
• InChI: InChI=1S/C17H15N3O2/c1-11(21)19-13-7-8-15-14(9-13)17(18-10-16(22)20-15)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,21)(H,20,22)
• InChIKey: JHTJXLGLYZQIGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-7-yl)acetamide
• IUPAC Traditional name: N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-7-yl)acetamide
• Synonyms: 1,3-Dihydro-7-acetamido-5-phenyl-2H-1,4-benzodiazepin-2-one; 7-Acetamido-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one; 7-Acetylamino-nimetazepam; NSC 58777; Ro 05-3305; 7-Acetamido Nitrazepam; N-(2,3-Dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepin-7-yl)acetamide

Database IDs

• CAS Number: 4928-03-4
• PubChem SID: 162253066
• PubChem CID: 96190

CALCULATED PROPERTIES

• Acid pKa: 12.396651
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8427752
• LogD (pH = 7.4): 1.8456453
• Log P: 1.8456862
• Molar Refractivity: 86.7542 cm^3
• Polarizability: 31.495296 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A158470

A metabolite of Nitrazepam (N490140).Controlled substance (depressant).

REFERENCES

• Randall, L.O., et al.: Biochem. Pharmacol., 8, 15 (1961)