3-(cyclohex-3-en-1-ylmethyl)-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: 336829
• Molecular Formular: C27H33N3O3
• Molecular Mass: 447.56922
• Monoisotopic Mass: 447.25219193
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)CC1CC=CCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)CC1CCC=CC1
• InChI: InChI=1S/C27H33N3O3/c1-33-24-17-25(31)30-16-15-28(18-20-7-3-2-4-8-20)13-12-23(30)26(24)27(32)29-14-11-21-9-5-6-10-22(21)19-29/h2-3,5-6,9-10,17,20H,4,7-8,11-16,18-19H2,1H3
• InChIKey: IFIJDAUNYOLVQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclohex-3-en-1-ylmethyl)-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-en-1-ylmethyl)-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-ylmethyl)-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): -0.37284914
• LogD (pH = 7.4): 1.4008666
• Log P: 2.2988825
• Molar Refractivity: 133.9701 cm^3
• Polarizability: 49.993393 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.76
• LOG S: -4.06
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 3