4-{[4-fluoro-3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl}-1,2-dihydrophthalazin-1-one

• ChemBase ID: 312961
• Molecular Formular: C22H22FN3O3
• Molecular Mass: 395.4267832
• Monoisotopic Mass: 395.1645198
• SMILES: c1ccc2c(c1)c(=O)[nH]nc2Cc1ccc(c(c1)C(=O)N1CCC(CC1)OC)F
• Canonical SMILES: COC1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C22H22FN3O3/c1-29-15-8-10-26(11-9-15)22(28)18-12-14(6-7-19(18)23)13-20-16-4-2-3-5-17(16)21(27)25-24-20/h2-7,12,15H,8-11,13H2,1H3,(H,25,27)
• InChIKey: HYNBNUYQTQIHJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-fluoro-3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl}-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-{[4-fluoro-3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl}-2H-phthalazin-1-one
• Synonyms: AZD2461

Database IDs

• CAS Number: 1174043-16-3

CALCULATED PROPERTIES

• Acid pKa: 11.06253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0712533
• LogD (pH = 7.4): 2.0711708
• Log P: 2.0712545
• Molar Refractivity: 108.2819 cm^3
• Polarizability: 39.96787 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: PARP

Product Information

• Salt Data: Free Base