ethyl 4-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}benzoate

• ChemBase ID: 189030
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: n12c([C@@H]3CN(C(=O)Nc4ccc(C(=O)OCC)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H23N3O4/c1-2-28-20(26)15-6-8-17(9-7-15)22-21(27)23-11-14-10-16(13-23)18-4-3-5-19(25)24(18)12-14/h3-9,14,16H,2,10-13H2,1H3,(H,22,27)/t14-,16-/m0/s1
• InChIKey: HSYXIEOTZUJZPZ-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}benzoate
• IUPAC Traditional name: ethyl 4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]benzoate

Database IDs

• PubChem SID: 164244940
• PubChem CID: 1789165

CALCULATED PROPERTIES

• Acid pKa: 12.643324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5980725
• LogD (pH = 7.4): 1.5980703
• Log P: 1.5980725
• Molar Refractivity: 108.3999 cm^3
• Polarizability: 39.586205 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds