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

• ChemBase ID: 657267
• Molecular Formular: C29H23ClFN3O
• Molecular Mass: 483.9638232
• Monoisotopic Mass: 483.15136827
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNC(c1ccc(cc1)Cl)c1ccccc1)Cc1ncccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)NCc1cc2ccc(cc2n(c1=O)Cc1ccccn1)F
• InChI: InChI=1S/C29H23ClFN3O/c30-24-12-9-21(10-13-24)28(20-6-2-1-3-7-20)33-18-23-16-22-11-14-25(31)17-27(22)34(29(23)35)19-26-8-4-5-15-32-26/h1-17,28,33H,18-19H2
• InChIKey: RJIYGEQAEADUGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.5409966
• LogD (pH = 7.4): 5.2528467
• Log P: 5.745419
• Molar Refractivity: 136.8091 cm^3
• Polarizability: 52.585773 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 4.18
• LOG S: -7.12
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3