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

• ChemBase ID: 189347
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: n12c([C@@H]3CN(C(=O)Nc4c(C(=O)OC)cccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H21N3O4/c1-27-19(25)15-5-2-3-6-16(15)21-20(26)22-10-13-9-14(12-22)17-7-4-8-18(24)23(17)11-13/h2-8,13-14H,9-12H2,1H3,(H,21,26)/t13-,14-/m0/s1
• InChIKey: HWGSIQVTOVKMIE-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245257
• PubChem CID: 1795311

CALCULATED PROPERTIES

• Acid pKa: 11.8098955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8912644
• LogD (pH = 7.4): 1.8912486
• Log P: 1.8912646
• Molar Refractivity: 103.6513 cm^3
• Polarizability: 37.753033 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds