methyl 9-hydroxy-7-oxo-3-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 413172
• Molecular Formular: C18H18N4O4
• Molecular Mass: 354.35992
• Monoisotopic Mass: 354.13280508
• SMILES: c12c(c(cc(=O)n1CCN(c1nc3[nH]ccc3cc1)CC2)O)C(=O)OC
• Canonical SMILES: COC(=O)c1c(O)cc(=O)n2c1CCN(CC2)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C18H18N4O4/c1-26-18(25)16-12-5-7-21(8-9-22(12)15(24)10-13(16)23)14-3-2-11-4-6-19-17(11)20-14/h2-4,6,10,23H,5,7-9H2,1H3,(H,19,20)
• InChIKey: MAXFFBDBUJESOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-hydroxy-7-oxo-3-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-hydroxy-7-oxo-3-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-hydroxy-7-oxo-3-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.193025
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6039092
• LogD (pH = 7.4): 1.0630658
• Log P: 1.1422791
• Molar Refractivity: 97.2828 cm^3
• Polarizability: 36.056656 Å^3
• Polar Surface Area: 98.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.26
• LOG S: -3.32
• Polar Surface Area: 100.45 Å^2
• Rotatable Bonds: 3