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

• ChemBase ID: 188766
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: n12c([C@@H]3CN(C(=O)Nc4c(cc(cc4)OC)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H23N3O4/c1-26-15-6-7-16(18(9-15)27-2)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-/m0/s1
• InChIKey: YWKMPSBOOTVYHX-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244676
• PubChem CID: 1788990

CALCULATED PROPERTIES

• Acid pKa: 12.194815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.922445
• LogD (pH = 7.4): 0.9224385
• Log P: 0.9224451
• Molar Refractivity: 104.5524 cm^3
• Polarizability: 38.362495 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