ethyl 4-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]acetamido}benzoate

• ChemBase ID: 220364
• Molecular Formular: C23H23N3O5
• Molecular Mass: 421.44582
• Monoisotopic Mass: 421.16377085
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C23H23N3O5/c1-2-31-23(30)15-9-11-16(12-10-15)24-20(27)14-26-18-7-4-3-6-17(18)21(28)25-13-5-8-19(25)22(26)29/h3-4,6-7,9-12,19H,2,5,8,13-14H2,1H3,(H,24,27)/t19-/m0/s1
• InChIKey: ZHDLLLGOEQZUSA-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamido}benzoate
• IUPAC Traditional name: ethyl 4-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamido}benzoate

Database IDs

• PubChem SID: 164276274
• PubChem CID: 17572181

CALCULATED PROPERTIES

• Acid pKa: 12.156984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9646673
• LogD (pH = 7.4): 1.96466
• Log P: 1.9646676
• Molar Refractivity: 114.7717 cm^3
• Polarizability: 42.889736 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds