(7R)-3-(2H-1,3-benzodioxol-5-ylmethyl)-4-oxo-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 218200
• Molecular Formular: C23H20N2O5
• Molecular Mass: 404.4153
• Monoisotopic Mass: 404.13722175
• SMILES: [C@H]12[C@]3(O[C@@H]([C@@H]1C(=O)Nc1ccccc1)C=C3)CN(C2=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C([C@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)Cc1ccc3c(c1)OCO3)O2)Nc1ccccc1
• InChI: InChI=1S/C23H20N2O5/c26-21(24-15-4-2-1-3-5-15)19-17-8-9-23(30-17)12-25(22(27)20(19)23)11-14-6-7-16-18(10-14)29-13-28-16/h1-10,17,19-20H,11-13H2,(H,24,26)/t17-,19+,20+,23-/m1/s1
• InChIKey: NLDQLSMOJYDIMK-XDTJVVMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7R)-3-(2H-1,3-benzodioxol-5-ylmethyl)-4-oxo-N-phenyl-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: (7R)-3-(2H-1,3-benzodioxol-5-ylmethyl)-4-oxo-N-phenyl-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

Database IDs

• PubChem SID: 164274110
• PubChem CID: 25583875

CALCULATED PROPERTIES

• Acid pKa: 13.537083
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9375374
• LogD (pH = 7.4): 1.9375372
• Log P: 1.9375374
• Molar Refractivity: 108.6083 cm^3
• Polarizability: 41.499027 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds