(1S,9R)-N-(2,5-dimethoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

• ChemBase ID: 189283
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: n12c([C@@H]3CN(C(=O)Nc4cc(ccc4OC)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(c(c1)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)OC
• InChI: InChI=1S/C20H23N3O4/c1-26-15-6-7-18(27-2)16(9-15)21-20(25)22-10-13-8-14(12-22)17-4-3-5-19(24)23(17)11-13/h3-7,9,13-14H,8,10-12H2,1-2H3,(H,21,25)/t13-,14+/m1/s1
• InChIKey: UGPQOWDCQRDGPP-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-N-(2,5-dimethoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide
• IUPAC Traditional name: (1S,9R)-N-(2,5-dimethoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide

Database IDs

• PubChem SID: 164245193
• PubChem CID: 1794737

CALCULATED PROPERTIES

• Acid pKa: 11.648561
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9224448
• LogD (pH = 7.4): 0.9224218
• Log P: 0.9224451
• Molar Refractivity: 104.5524 cm^3
• Polarizability: 38.36231 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds