N-formyl-9-oxo-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide

• ChemBase ID: 169425
• Molecular Formular: C16H12N2O3
• Molecular Mass: 280.27808
• Monoisotopic Mass: 280.08479225
• SMILES: c12c(cccc1)N(c1c(cccc1)CC2=O)C(=O)NC=O
• Canonical SMILES: O=CNC(=O)N1c2ccccc2CC(=O)c2c1cccc2
• InChI: InChI=1S/C16H12N2O3/c19-10-17-16(21)18-13-7-3-1-5-11(13)9-15(20)12-6-2-4-8-14(12)18/h1-8,10H,9H2,(H,17,19,21)
• InChIKey: FOEYBWXNDHBTBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-formyl-9-oxo-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide
• IUPAC Traditional name: N-formyl-9-oxo-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide
• Synonyms: N-Formyl-10,11-dihydro-10-oxo-5H-dibenz[b,f]azepine-5-carboxamide; N-Formyl Oxcarbazepine

Database IDs

• CAS Number: 1346601-76-0
• PubChem SID: 162263557
• PubChem CID: 71316959

CALCULATED PROPERTIES

• Acid pKa: 11.092032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7580851
• LogD (pH = 7.4): 1.7579988
• Log P: 1.7580863
• Molar Refractivity: 76.6333 cm^3
• Polarizability: 29.004055 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F700880

N-Formyl Oxcarbazepine is an impurity of the anticonvulsant Oxcarbazepine (O869250).