2-(5-fluoro-1H-1,3-benzodiazol-2-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 596416
• Molecular Formular: C16H16FN5O
• Molecular Mass: 313.3295432
• Monoisotopic Mass: 313.13388838
• SMILES: c12nc(c3nc4c([nH]3)ccc(c4)F)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)c1[nH]c2c(n1)C(=O)NCC(C2)(C)C
• InChI: InChI=1S/C16H16FN5O/c1-16(2)6-11-12(15(23)18-7-16)22-14(21-11)13-19-9-4-3-8(17)5-10(9)20-13/h3-5H,6-7H2,1-2H3,(H,18,23)(H,19,20)(H,21,22)
• InChIKey: XCZKKHOFRCBKMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-1H-1,3-benzodiazol-2-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-(5-fluoro-1H-1,3-benzodiazol-2-yl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-(5-fluoro-1H-benzimidazol-2-yl)-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4923553
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1258419
• LogD (pH = 7.4): 1.9213355
• Log P: 2.1377423
• Molar Refractivity: 103.6216 cm^3
• Polarizability: 32.047825 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.88
• LOG S: -3.98
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 1