(1S,9R)-N-(3-acetylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

• ChemBase ID: 205644
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: n12c([C@@H]3CN(C(=O)Nc4cc(C(=O)C)ccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C20H21N3O3/c1-13(24)15-4-2-5-17(9-15)21-20(26)22-10-14-8-16(12-22)18-6-3-7-19(25)23(18)11-14/h2-7,9,14,16H,8,10-12H2,1H3,(H,21,26)
• InChIKey: DYEAGJDJHRJTEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-N-(3-acetylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide
• IUPAC Traditional name: (1S,9R)-N-(3-acetylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide

Database IDs

• PubChem SID: 164261554
• PubChem CID: 1774432

CALCULATED PROPERTIES

• Acid pKa: 13.117373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79543513
• LogD (pH = 7.4): 0.79543436
• Log P: 0.7954352
• Molar Refractivity: 102.0288 cm^3
• Polarizability: 37.044365 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds