methyl 3-[(4-fluoro-3-methoxyphenyl)methyl]-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 347285
• Molecular Formular: C26H34FN3O5
• Molecular Mass: 487.5636632
• Monoisotopic Mass: 487.24824942
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)F)OC)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C26H34FN3O5/c1-33-22-16-19(6-7-20(22)27)18-29-11-8-21-25(26(32)34-2)23(17-24(31)30(21)13-12-29)35-15-14-28-9-4-3-5-10-28/h6-7,16-17H,3-5,8-15,18H2,1-2H3
• InChIKey: TYROFMJRYRJPBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(4-fluoro-3-methoxyphenyl)methyl]-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[(4-fluoro-3-methoxyphenyl)methyl]-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(4-fluoro-3-methoxybenzyl)-7-oxo-9-[2-(1-piperidinyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.4383838
• LogD (pH = 7.4): 0.5305798
• Log P: 2.0994916
• Molar Refractivity: 133.7931 cm^3
• Polarizability: 50.579895 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.58
• LOG S: -2.0
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 7