ethyl 4-chloro-2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carboxylate

• ChemBase ID: 80289
• Molecular Formular: C15H14ClNO3
• Molecular Mass: 291.72956
• Monoisotopic Mass: 291.06622099
• SMILES: n12c(=O)c(c(c3cccc(c13)CCC2)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(Cl)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C15H14ClNO3/c1-2-20-15(19)11-12(16)10-7-3-5-9-6-4-8-17(13(9)10)14(11)18/h3,5,7H,2,4,6,8H2,1H3
• InChIKey: DFYVMTDLQOBQAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carboxylate
• Synonyms: ethyl 7-chloro-5-oxo-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-6-carboxylate

Database IDs

• MDL Number: MFCD00829645
• PubChem SID: 162067409
• PubChem CID: 2775985

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.423007
• LogD (pH = 7.4): 2.423007
• Log P: 2.423007
• Molar Refractivity: 76.6139 cm^3
• Polarizability: 29.09968 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true