8-(4-fluoro-2-methylbenzoyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine

• ChemBase ID: 359838
• Molecular Formular: C15H16FN3O
• Molecular Mass: 273.3054432
• Monoisotopic Mass: 273.12774037
• SMILES: C(=O)(N1Cc2n(cnc2)CCC1)c1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C15H16FN3O/c1-11-7-12(16)3-4-14(11)15(20)18-5-2-6-19-10-17-8-13(19)9-18/h3-4,7-8,10H,2,5-6,9H2,1H3
• InChIKey: BZCVYOSODQMONS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-fluoro-2-methylbenzoyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC Traditional name: 8-(4-fluoro-2-methylbenzoyl)-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine
• Synonyms: 8-(4-fluoro-2-methylbenzoyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0903791
• LogD (pH = 7.4): 1.5330089
• Log P: 1.5654767
• Molar Refractivity: 75.4254 cm^3
• Polarizability: 27.652819 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 0.66
• LOG S: -1.76
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 1