ethyl 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-16-carboxylate

• ChemBase ID: 190778
• Molecular Formular: C19H13NO4
• Molecular Mass: 319.31082
• Monoisotopic Mass: 319.0844579
• SMILES: c12c(c(=O)[nH]c3c1c(c(=O)c1c2cccc1)ccc3)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(=O)[nH]c2c3c1c1ccccc1c(=O)c3ccc2
• InChI: InChI=1S/C19H13NO4/c1-2-24-19(23)16-15-10-6-3-4-7-11(10)17(21)12-8-5-9-13(14(12)15)20-18(16)22/h3-9H,2H2,1H3,(H,20,22)
• InChIKey: UFJGFNHRMPMALC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8,15-dioxo-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-16-carboxylate
• IUPAC Traditional name: ethyl 8,15-dioxo-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-16-carboxylate

Database IDs

• PubChem SID: 164246688
• PubChem CID: 5522952

CALCULATED PROPERTIES

• Acid pKa: 12.243145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8397264
• LogD (pH = 7.4): 2.8397207
• Log P: 2.8397267
• Molar Refractivity: 98.9414 cm^3
• Polarizability: 33.351856 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds