ethyl 7,8-difluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14),11-pentaene-3-carboxylate

C16H13F2NO3 — CID 169153087

IUPACethyl 7,8-difluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14),11-pentaene-3-carboxylate
SMILESCCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)CC=CC2
InChIInChI=1S/C16H13F2NO3/c1-2-22-16(21)11-8-19-6-4-3-5-9-13(18)12(17)7-10(14(9)19)15(11)20/h3-4,7-8H,2,5-6H2,1H3
InChIKeyVGCDOCOIQDRYGM-UHFFFAOYSA-N
MW305.28 g/mol
LogP2.57
Rot. Bonds2

About ethyl 7,8-difluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14),11-pentaene-3-carboxylate

ethyl 7,8-difluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14),11-pentaene-3-carboxylate (PubChem CID 169153087) has the molecular formula C16H13F2NO3 and a molecular weight of 305.28 g/mol. Its IUPAC name is ethyl 7,8-difluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14),11-pentaene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7,8-difluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14),11-pentaene-3-carboxylate
PubChem CID169153087
Molecular FormulaC16H13F2NO3
Molecular Weight305.28 g/mol
Exact Mass305.09
IUPAC Nameethyl 7,8-difluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14),11-pentaene-3-carboxylate
SMILESCCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)CC=CC2
InChIInChI=1S/C16H13F2NO3/c1-2-22-16(21)11-8-19-6-4-3-5-9-13(18)12(17)7-10(14(9)19)15(11)20/h3-4,7-8H,2,5-6H2,1H3
InChIKeyVGCDOCOIQDRYGM-UHFFFAOYSA-N
XLogP2.57
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 7,8-difluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14),11-pentaene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
CID 141456927
ethyl 1-acetamido-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 141213468
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
ethyl 6,7,8-trifluoro-1-[hydroxymethyl(methyl)amino]-4-oxoquinoline-3-carboxylate
CID 11067470
ethyl 6,7-difluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate
CID 70114932
ethyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate
CID 70114933
ethyl 8-bromo-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 11046932
ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15717523
ethyl 1-(3-chloroprop-1-en-2-yl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15094162
sodium (E)-2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)prop-1-en-1-olate
CID 134869628
ethyl 1-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10737875
ethyl 1-cyclopropyl-8-ethenyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 19371459

Frequently Asked Questions

What is the IUPAC name of ethyl 7,8-difluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14),11-pentaene-3-carboxylate?
The IUPAC name of ethyl 7,8-difluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14),11-pentaene-3-carboxylate (CID 169153087) is ethyl 7,8-difluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14),11-pentaene-3-carboxylate.
What is the SMILES notation for ethyl 7,8-difluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14),11-pentaene-3-carboxylate?
The canonical SMILES for ethyl 7,8-difluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14),11-pentaene-3-carboxylate is CCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)CC=CC2.
What is the InChIKey of ethyl 7,8-difluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14),11-pentaene-3-carboxylate?
The InChIKey is VGCDOCOIQDRYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO3/c1-2-22-16(21)11-8-19-6-4-3-5-9-13(18)12(17)7-10(14(9)19)15(11)20/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of ethyl 7,8-difluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14),11-pentaene-3-carboxylate?
ethyl 7,8-difluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14),11-pentaene-3-carboxylate has a molecular weight of 305.28 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,8-difluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14),11-pentaene-3-carboxylate is sourced from PubChem (CID 169153087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).