methyl 1-{3-[(2,5-difluorophenyl)methyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperidine-2-carboxylate

• ChemBase ID: 612473
• Molecular Formular: C25H29F2N3O5
• Molecular Mass: 489.5116664
• Monoisotopic Mass: 489.20752748
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(ccc(c1)F)F)CC2)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)Cc1cc(F)ccc1F
• InChI: InChI=1S/C25H29F2N3O5/c1-34-21-14-22(31)29-12-11-28(15-16-13-17(26)6-7-18(16)27)10-8-19(29)23(21)24(32)30-9-4-3-5-20(30)25(33)35-2/h6-7,13-14,20H,3-5,8-12,15H2,1-2H3
• InChIKey: OIYUPUKPLGJFAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{3-[(2,5-difluorophenyl)methyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperidine-2-carboxylate
• IUPAC Traditional name: methyl 1-{3-[(2,5-difluorophenyl)methyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperidine-2-carboxylate
• Synonyms: methyl 1-{[3-(2,5-difluorobenzyl)-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepin-10-yl]carbonyl}-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7199872
• LogD (pH = 7.4): 1.4530734
• Log P: 1.4782361
• Molar Refractivity: 126.9727 cm^3
• Polarizability: 47.512844 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.73
• LOG S: -3.35
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4