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

• ChemBase ID: 204341
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: n12c([C@@H]3CN(C(=O)Nc4c(CC)cccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCc1ccccc1NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H23N3O2/c1-2-15-6-3-4-7-17(15)21-20(25)22-11-14-10-16(13-22)18-8-5-9-19(24)23(18)12-14/h3-9,14,16H,2,10-13H2,1H3,(H,21,25)
• InChIKey: ZWULOVMIJRITDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260251
• PubChem CID: 1768462

CALCULATED PROPERTIES

• Acid pKa: 13.53096
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1957777
• LogD (pH = 7.4): 2.1957774
• Log P: 2.1957777
• Molar Refractivity: 101.2682 cm^3
• Polarizability: 36.90376 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds