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

• ChemBase ID: 336167
• Molecular Formular: C24H28FN3O5
• Molecular Mass: 457.4946232
• Monoisotopic Mass: 457.20129923
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(F)ccc1)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)Cc1cccc(c1)F
• InChI: InChI=1S/C24H28FN3O5/c1-32-24(31)23-19-7-9-26(16-17-4-2-5-18(25)14-17)10-11-28(19)22(30)15-20(23)33-13-12-27-8-3-6-21(27)29/h2,4-5,14-15H,3,6-13,16H2,1H3
• InChIKey: GHCJFSMDKZBLHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3-fluorophenyl)methyl]-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[(3-fluorophenyl)methyl]-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(3-fluorobenzyl)-7-oxo-9-[2-(2-oxo-1-pyrrolidinyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.78690076
• LogD (pH = 7.4): 0.6692045
• Log P: 0.860694
• Molar Refractivity: 122.3544 cm^3
• Polarizability: 45.94128 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.09
• LOG S: -0.99
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 7