7-fluoro-3-({[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 795659
• Molecular Formular: C23H19F2N3O
• Molecular Mass: 391.4132664
• Monoisotopic Mass: 391.14961868
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1cc2ccc(cc2[nH]c1=O)F)Cc1ccncc1
• InChI: InChI=1S/C23H19F2N3O/c24-20-4-1-16(2-5-20)13-28(14-17-7-9-26-10-8-17)15-19-11-18-3-6-21(25)12-22(18)27-23(19)29/h1-12H,13-15H2,(H,27,29)
• InChIKey: UQAZMFDBOGWPNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-({[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-fluoro-3-({[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amino}methyl)-1H-quinolin-2-one
• Synonyms: 7-fluoro-3-{[(4-fluorobenzyl)(pyridin-4-ylmethyl)amino]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.096667
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.917514
• LogD (pH = 7.4): 3.5670931
• Log P: 3.937346
• Molar Refractivity: 110.6389 cm^3
• Polarizability: 40.794052 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -3.33
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6