2-[(4-fluorophenyl)methyl]-1-oxo-3-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid

• ChemBase ID: 101871
• Molecular Formular: C22H17FN2O3
• Molecular Mass: 376.3803832
• Monoisotopic Mass: 376.12232063
• SMILES: N1(C(=O)c2c(C(C1c1cnccc1)C(=O)O)cccc2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)c2ccccc2C(C1c1cccnc1)C(=O)O
• InChI: InChI=1S/C22H17FN2O3/c23-16-9-7-14(8-10-16)13-25-20(15-4-3-11-24-12-15)19(22(27)28)17-5-1-2-6-18(17)21(25)26/h1-12,19-20H,13H2,(H,27,28)
• InChIKey: XSBGREUPZKIBNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)methyl]-1-oxo-3-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-[(4-fluorophenyl)methyl]-1-oxo-3-(pyridin-3-yl)-3,4-dihydroisoquinoline-4-carboxylic acid
• Synonyms: 2-(4-fluorobenzyl)-1-oxo-3-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid

Database IDs

• CAS Number: 281206-13-1
• MDL Number: MFCD02089881
• PubChem SID: 162089179
• PubChem CID: 2826378

CALCULATED PROPERTIES

• Acid pKa: 3.8005738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5829992
• LogD (pH = 7.4): -0.014983897
• Log P: 2.2246654
• Molar Refractivity: 101.2802 cm^3
• Polarizability: 38.266087 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%