3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-1-[(2-chlorophenyl)methyl]-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase ID: 394941
• Molecular Formular: C25H20ClFN2O3
• Molecular Mass: 450.8893032
• Monoisotopic Mass: 450.11464841
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCc1cc2c(OCO2)cc1)Cc1c(Cl)cccc1
• Canonical SMILES: Fc1ccc2c(c1)n(Cc1ccccc1Cl)c(=O)c(c2)CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H20ClFN2O3/c26-21-4-2-1-3-18(21)14-29-22-11-20(27)7-6-17(22)10-19(25(29)30)13-28-12-16-5-8-23-24(9-16)32-15-31-23/h1-11,28H,12-15H2
• InChIKey: FFRAEHNCCZTEQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-1-[(2-chlorophenyl)methyl]-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-1-[(2-chlorophenyl)methyl]-7-fluoroquinolin-2-one
• Synonyms: 3-{[(1,3-benzodioxol-5-ylmethyl)amino]methyl}-1-(2-chlorobenzyl)-7-fluoro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1769419
• LogD (pH = 7.4): 3.909799
• Log P: 4.7206125
• Molar Refractivity: 120.9723 cm^3
• Polarizability: 46.380875 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.89
• LOG S: -4.52
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6