ethyl 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5,7,9(13)-tetraene-3-carboxylate

• ChemBase ID: 56996
• Molecular Formular: C16H16FNO3
• Molecular Mass: 289.3015432
• Monoisotopic Mass: 289.1114216
• SMILES: c1(cc2c3c(c1)c(=O)c(cn3C(CC2)C)C(=O)OCC)F
• Canonical SMILES: CCOC(=O)c1cn2C(C)CCc3c2c(c1=O)cc(c3)F
• InChI: InChI=1S/C16H16FNO3/c1-3-21-16(20)13-8-18-9(2)4-5-10-6-11(17)7-12(14(10)18)15(13)19/h6-9H,3-5H2,1-2H3
• InChIKey: XEGSXHWRENGBSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5,7,9(13)-tetraene-3-carboxylate
• IUPAC Traditional name: ethyl 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5,7,9(13)-tetraene-3-carboxylate
• Synonyms: Ethyl 9-fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylate

Database IDs

• MDL Number: MFCD04055014
• PubChem SID: 162061759
• PubChem CID: 15518014

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.152875
• LogD (pH = 7.4): 3.152875
• Log P: 3.152875
• Molar Refractivity: 77.3913 cm^3
• Polarizability: 28.630661 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false