7-fluoro-2-oxo-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 643569
• Molecular Formular: C22H22FN3O2
• Molecular Mass: 379.4273832
• Monoisotopic Mass: 379.16960518
• SMILES: c1(C(=O)NC(CN2Cc3c(CC2)cccc3)C)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: CC(NC(=O)c1cc(=O)[nH]c2c1ccc(c2)F)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H22FN3O2/c1-14(12-26-9-8-15-4-2-3-5-16(15)13-26)24-22(28)19-11-21(27)25-20-10-17(23)6-7-18(19)20/h2-7,10-11,14H,8-9,12-13H2,1H3,(H,24,28)(H,25,27)
• InChIKey: LJPCKFHWQDYHOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-oxo-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-7-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.979474
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38416514
• LogD (pH = 7.4): 2.1478426
• Log P: 2.8472462
• Molar Refractivity: 108.5738 cm^3
• Polarizability: 40.210106 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.08
• LOG S: -4.6
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4