N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-fluorobenzamide

• ChemBase ID: 566393
• Molecular Formular: C21H22FN3O3
• Molecular Mass: 383.4160832
• Monoisotopic Mass: 383.1645198
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1cc(F)ccc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1cccc(c1)F)C1CCCC1
• InChI: InChI=1S/C21H22FN3O3/c1-28-20-14(11-23-19(26)13-5-4-6-15(22)9-13)10-17-18(24-20)12-25(21(17)27)16-7-2-3-8-16/h4-6,9-10,16H,2-3,7-8,11-12H2,1H3,(H,23,26)
• InChIKey: MDLAZNCRJHPZQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-fluorobenzamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-fluorobenzamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7645035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6192424
• LogD (pH = 7.4): 2.6192443
• Log P: 2.6192446
• Molar Refractivity: 102.7993 cm^3
• Polarizability: 38.356724 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -4.34
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5