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

• ChemBase ID: 218791
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@@H]([C@@H]2C(=O)NC(C)C)C=C3)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(NC(=O)[C@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc3c(c1)OCO3)O2)C
• InChI: InChI=1S/C19H20N2O5/c1-10(2)20-17(22)15-13-5-6-19(26-13)8-21(18(23)16(15)19)11-3-4-12-14(7-11)25-9-24-12/h3-7,10,13,15-16H,8-9H2,1-2H3,(H,20,22)/t13-,15+,16+,19-/m1/s1
• InChIKey: GIFLZIXZJZLAOF-FVQSIRDASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274701
• PubChem CID: 71753313

CALCULATED PROPERTIES

• Acid pKa: 13.1027155
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.62683725
• LogD (pH = 7.4): 0.6268365
• Log P: 0.6268374
• Molar Refractivity: 91.3823 cm^3
• Polarizability: 35.627304 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds