ethyl 8-cyano-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate

C16H11F3N2O3 — CID 59306516

IUPACethyl 8-cyano-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn([C@@H]2C[C@@H]2F)c2c(C#N)c(F)c(F)cc2c1=O
InChIInChI=1S/C16H11F3N2O3/c1-2-24-16(23)9-6-21(12-4-10(12)17)14-7(15(9)22)3-11(18)13(19)8(14)5-20/h3,6,10,12H,2,4H2,1H3/t10-,12+/m0/s1
InChIKeyDAQDVNZQZLHHCF-CMPLNLGQSA-N
MW336.27 g/mol
LogP2.61
Rot. Bonds3

About ethyl 8-cyano-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate

ethyl 8-cyano-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate (PubChem CID 59306516) has the molecular formula C16H11F3N2O3 and a molecular weight of 336.27 g/mol. Its IUPAC name is ethyl 8-cyano-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-cyano-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
PubChem CID59306516
Molecular FormulaC16H11F3N2O3
Molecular Weight336.27 g/mol
Exact Mass336.07
IUPAC Nameethyl 8-cyano-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn([C@@H]2C[C@@H]2F)c2c(C#N)c(F)c(F)cc2c1=O
InChIInChI=1S/C16H11F3N2O3/c1-2-24-16(23)9-6-21(12-4-10(12)17)14-7(15(9)22)3-11(18)13(19)8(14)5-20/h3,6,10,12H,2,4H2,1H3/t10-,12+/m0/s1
InChIKeyDAQDVNZQZLHHCF-CMPLNLGQSA-N
XLogP2.61
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 8-cyano-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 8-cyano-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate;ethyl 3-(3-cyano-2,4,5-trifluorophenyl)-3-oxopropanoate
CID 160588884
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 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
CID 67771319
ethyl 7-fluoro-1-(2-fluorocyclopropyl)-5-hydroxy-8-methyl-4-oxoquinoline-3-carboxylate
CID 77257437
ethyl 1-cyclopropyl-8-ethenyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 19371459
ethyl 8-bromo-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 11046932
ethyl 7,8-dichloro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
CID 67270782
difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate
CID 12993653
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733
ethyl 2-(chloromethyl)-6,7-difluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 13309009
methyl 7-chloro-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 18351232

Frequently Asked Questions

What is the IUPAC name of ethyl 8-cyano-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 8-cyano-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate (CID 59306516) is ethyl 8-cyano-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-cyano-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 8-cyano-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn([C@@H]2C[C@@H]2F)c2c(C#N)c(F)c(F)cc2c1=O.
What is the InChIKey of ethyl 8-cyano-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is DAQDVNZQZLHHCF-CMPLNLGQSA-N. The full InChI is InChI=1S/C16H11F3N2O3/c1-2-24-16(23)9-6-21(12-4-10(12)17)14-7(15(9)22)3-11(18)13(19)8(14)5-20/h3,6,10,12H,2,4H2,1H3/t10-,12+/m0/s1.
What are the key properties of ethyl 8-cyano-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate?
ethyl 8-cyano-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 336.27 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-cyano-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 59306516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).