(1S,9R)-11-[(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 207463
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: n12c([C@@H]3CN(C(=O)/C=C/c4cc5c(OCO5)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H20N2O4/c24-20(7-5-14-4-6-18-19(9-14)27-13-26-18)22-10-15-8-16(12-22)17-2-1-3-21(25)23(17)11-15/h1-7,9,15-16H,8,10-13H2/b7-5+/t15?,16-/m0/s1
• InChIKey: YVDSSLWUAOYAIG-BRRRZJKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-[(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164263373
• PubChem CID: 1779819

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3123211
• LogD (pH = 7.4): 1.3127487
• Log P: 1.3127542
• Molar Refractivity: 102.6773 cm^3
• Polarizability: 38.165127 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds