2-[6-fluoro-2-(pyrimidin-5-yl)quinoline-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile

• ChemBase ID: 689150
• Molecular Formular: C24H16FN5O
• Molecular Mass: 409.4151432
• Monoisotopic Mass: 409.13388838
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(C#N)c3)c2c(nc(c1)c1cncnc1)ccc(c2)F
• Canonical SMILES: N#Cc1ccc2c(c1)CN(CC2)C(=O)c1cc(nc2c1cc(F)cc2)c1cncnc1
• InChI: InChI=1S/C24H16FN5O/c25-19-3-4-22-20(8-19)21(9-23(29-22)18-11-27-14-28-12-18)24(31)30-6-5-16-2-1-15(10-26)7-17(16)13-30/h1-4,7-9,11-12,14H,5-6,13H2
• InChIKey: QFKUVVABGZKKBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-fluoro-2-(pyrimidin-5-yl)quinoline-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile
• IUPAC Traditional name: 2-[6-fluoro-2-(pyrimidin-5-yl)quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile
• Synonyms: 2-[(6-fluoro-2-pyrimidin-5-ylquinolin-4-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3016057
• LogD (pH = 7.4): 3.3016179
• Log P: 3.3016179
• Molar Refractivity: 114.1398 cm^3
• Polarizability: 44.814354 Å^3
• Polar Surface Area: 82.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.67
• LOG S: -4.73
• Polar Surface Area: 82.77 Å^2
• Rotatable Bonds: 2