3-(2H-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 218618
• Molecular Formular: C23H20N2O6
• Molecular Mass: 420.4147
• Monoisotopic Mass: 420.13213637
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@@H]([C@@H]2C(=O)Nc1ccc(cc1)OC)C=C3)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1)NC(=O)[C@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc3c(c1)OCO3)O2
• InChI: InChI=1S/C23H20N2O6/c1-28-15-5-2-13(3-6-15)24-21(26)19-17-8-9-23(31-17)11-25(22(27)20(19)23)14-4-7-16-18(10-14)30-12-29-16/h2-10,17,19-20H,11-12H2,1H3,(H,24,26)/t17-,19+,20+,23-/m1/s1
• InChIKey: SHDJQRGISIAXET-XDTJVVMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

Database IDs

• PubChem SID: 164274528
• PubChem CID: 40816093

CALCULATED PROPERTIES

• Acid pKa: 13.006342
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7133515
• LogD (pH = 7.4): 1.7133505
• Log P: 1.7133516
• Molar Refractivity: 110.2365 cm^3
• Polarizability: 42.193943 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds