4-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 477749
• Molecular Formular: C22H22FN3O2
• Molecular Mass: 379.4273832
• Monoisotopic Mass: 379.16960518
• SMILES: c1(C(=O)N2CCN(Cc3c(F)cccc3)CCC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H22FN3O2/c23-19-8-3-1-6-16(19)15-25-10-5-11-26(13-12-25)22(28)18-14-21(27)24-20-9-4-2-7-17(18)20/h1-4,6-9,14H,5,10-13,15H2,(H,24,27)
• InChIKey: KZRAKDDYESSXPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1H-quinolin-2-one
• Synonyms: 4-{[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.376872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.84211725
• LogD (pH = 7.4): 2.3064806
• Log P: 2.5028934
• Molar Refractivity: 108.6385 cm^3
• Polarizability: 40.28795 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.18
• LOG S: -3.83
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3