3-({[(4-fluorophenyl)methyl]amino}methyl)-6-methoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 30270
• Molecular Formular: C18H17FN2O2
• Molecular Mass: 312.3381832
• Monoisotopic Mass: 312.12740601
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CNCc1ccc(F)cc1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CNCc1ccc(cc1)F
• InChI: InChI=1S/C18H17FN2O2/c1-23-16-6-7-17-13(9-16)8-14(18(22)21-17)11-20-10-12-2-4-15(19)5-3-12/h2-9,20H,10-11H2,1H3,(H,21,22)
• InChIKey: VZPYSJDGLUSECP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(4-fluorophenyl)methyl]amino}methyl)-6-methoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-({[(4-fluorophenyl)methyl]amino}methyl)-6-methoxy-1H-quinolin-2-one
• Synonyms: 3-[(4-Fluoro-benzylamino)-methyl]-6-methoxy-1H-quinolin-2-one

Database IDs

• MDL Number: MFCD03052085
• PubChem SID: 160993577
• PubChem CID: 18524493

CALCULATED PROPERTIES

• Acid pKa: 14.074699
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16289356
• LogD (pH = 7.4): 1.892573
• Log P: 2.747124
• Molar Refractivity: 89.1353 cm^3
• Polarizability: 33.120773 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false