3-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase ID: 486095
• Molecular Formular: C26H34N4O3
• Molecular Mass: 450.57316
• Monoisotopic Mass: 450.26309097
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)C/C=C/c1ccc(N(C)C)cc1)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)C/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C26H34N4O3/c1-27(2)21-10-8-20(9-11-21)7-6-13-28-16-12-22-25(26(32)29-14-4-5-15-29)23(33-3)19-24(31)30(22)18-17-28/h6-11,19H,4-5,12-18H2,1-3H3/b7-6+
• InChIKey: XVTWJRCHONZCFO-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC Traditional name: 3-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• Synonyms: 3-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-9-methoxy-10-(1-pyrrolidinylcarbonyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.16845922
• LogD (pH = 7.4): 1.5114807
• Log P: 1.6303893
• Molar Refractivity: 136.0871 cm^3
• Polarizability: 50.096703 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.29
• LOG S: -3.77
• Polar Surface Area: 58.02 Å^2
• Rotatable Bonds: 4