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

• ChemBase ID: 859236
• Molecular Formular: C23H19ClFN3O
• Molecular Mass: 407.8678632
• Monoisotopic Mass: 407.12006814
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CNCc1c(F)cccc1)Cc1ncccc1
• Canonical SMILES: Clc1ccc2c(c1)n(Cc1ccccn1)c(=O)c(c2)CNCc1ccccc1F
• InChI: InChI=1S/C23H19ClFN3O/c24-19-9-8-16-11-18(14-26-13-17-5-1-2-7-21(17)25)23(29)28(22(16)12-19)15-20-6-3-4-10-27-20/h1-12,26H,13-15H2
• InChIKey: GVSRWTSIZUYFMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7810981
• LogD (pH = 7.4): 3.4865708
• Log P: 3.9611785
• Molar Refractivity: 112.5263 cm^3
• Polarizability: 42.999863 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: 2.83
• LOG S: -5.54
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6