7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1H-1,4-benzodiazepine

• ChemBase ID: 130366
• Molecular Formular: C18H18BrClN2O
• Molecular Mass: 393.70532
• Monoisotopic Mass: 392.02910289
• SMILES: Clc1ccccc1C1=NCC(COC)N(C)c2c1cc(Br)cc2
• Canonical SMILES: COCC1CN=C(c2c(N1C)ccc(c2)Br)c1ccccc1Cl
• InChI: InChI=1S/C18H18BrClN2O/c1-22-13(11-23-2)10-21-18(14-5-3-4-6-16(14)20)15-9-12(19)7-8-17(15)22/h3-9,13H,10-11H2,1-2H3
• InChIKey: WABYCCJHARSRBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1H-1,4-benzodiazepine
• IUPAC Traditional name: metaclazepam
• Synonyms: Metaclazepam

Database IDs

• CAS Number: 84031-17-4
• PubChem SID: 162224645
• PubChem CID: 71272
• Chemspider ID: 64398
• Unique Ingredient Identifier: C2N2B1303L
• Wikipedia Title: Metaclazepam

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0279336
• LogD (pH = 7.4): 3.7186747
• Log P: 4.991044
• Molar Refractivity: 99.1882 cm^3
• Polarizability: 37.393116 Å^3
• Polar Surface Area: 24.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true