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

• ChemBase ID: 206021
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: n12c([C@@H]3CN(C(=O)Nc4ccc(cc4)OCC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H23N3O3/c1-2-26-17-8-6-16(7-9-17)21-20(25)22-11-14-10-15(13-22)18-4-3-5-19(24)23(18)12-14/h3-9,14-15H,2,10-13H2,1H3,(H,21,25)
• InChIKey: HNPLCKUQXNLVQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261931
• PubChem CID: 1806491

CALCULATED PROPERTIES

• Acid pKa: 14.030442
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4369243
• LogD (pH = 7.4): 1.4369242
• Log P: 1.4369243
• Molar Refractivity: 102.8378 cm^3
• Polarizability: 37.664734 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds