7-bromo-5-(2-chlorophenyl)-3-hydroxy-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 179852
• Molecular Formular: C15H10BrClN2O2
• Molecular Mass: 365.6091
• Monoisotopic Mass: 363.96141725
• SMILES: C1(=NC(C(=O)Nc2c1cc(cc2)Br)O)c1c(Cl)cccc1
• Canonical SMILES: Brc1ccc2c(c1)C(=NC(C(=O)N2)O)c1ccccc1Cl
• InChI: InChI=1S/C15H10BrClN2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)
• InChIKey: KRJKJUWAZOWXNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-5-(2-chlorophenyl)-3-hydroxy-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 7-bromo-5-(2-chlorophenyl)-3-hydroxy-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• Synonyms: 3-Hydroxyfenazepam

Database IDs

• CAS Number: 70030-11-4
• PubChem SID: 164235762
• PubChem CID: 125820

CALCULATED PROPERTIES

• Acid pKa: 10.60514
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.69203
• LogD (pH = 7.4): 3.6917653
• Log P: 3.6920335
• Molar Refractivity: 85.5172 cm^3
• Polarizability: 31.981283 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Mechanism of Action: Benzodiazepine agonist

Product Information

• Biological Source: Prod. by Streptomyces roseochromogenes
• Application(s): Psychosedative; Tranquilizer