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

• ChemBase ID: 220320
• Molecular Formular: C22H23N3O5
• Molecular Mass: 409.43512
• Monoisotopic Mass: 409.16377085
• SMILES: n12c([C@@H]3CN(C(=O)c4c(NC(=O)C(=O)OCC)cccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCOC(=O)C(=O)Nc1ccccc1C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H23N3O5/c1-2-30-22(29)20(27)23-17-7-4-3-6-16(17)21(28)24-11-14-10-15(13-24)18-8-5-9-19(26)25(18)12-14/h3-9,14-15H,2,10-13H2,1H3,(H,23,27)
• InChIKey: BFFLCVGXUXJGSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276230
• PubChem CID: 17572143

CALCULATED PROPERTIES

• Acid pKa: 9.992293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.767588
• LogD (pH = 7.4): 1.7665492
• Log P: 1.7676029
• Molar Refractivity: 113.3403 cm^3
• Polarizability: 41.34682 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds