3-(cyclohex-3-ene-1-carbonyl)-9-methoxy-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase ID: 350762
• Molecular Formular: C27H31N3O4
• Molecular Mass: 461.55274
• Monoisotopic Mass: 461.23145649
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)C1CC=CCC1)CC2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)C(=O)C1CCC=CC1
• InChI: InChI=1S/C27H31N3O4/c1-34-23-17-24(31)30-16-15-28(26(32)20-8-3-2-4-9-20)14-12-22(30)25(23)27(33)29-13-11-19-7-5-6-10-21(19)18-29/h2-3,5-7,10,17,20H,4,8-9,11-16,18H2,1H3
• InChIKey: RYSVKUVBIVESRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclohex-3-ene-1-carbonyl)-9-methoxy-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC Traditional name: 3-(cyclohex-3-ene-1-carbonyl)-10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• Synonyms: 3-(3-cyclohexen-1-ylcarbonyl)-10-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-9-methoxy-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5249923
• LogD (pH = 7.4): 1.5249957
• Log P: 1.5249958
• Molar Refractivity: 133.6985 cm^3
• Polarizability: 49.681236 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.1
• LOG S: -4.01
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 2