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

C28H19F6N3O6 — CID 160588884

IUPACethyl 8-cyano-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate;ethyl 3-(3-cyano-2,4,5-trifluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(F)c(F)c(C#N)c1F.CCOC(=O)c1cn([C@@H]2C[C@@H]2F)c2c(C#N)c(F)c(F)cc2c1=O
InChIInChI=1S/C16H11F3N2O3.C12H8F3NO3/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;1-2-19-10(18)4-9(17)6-3-8(13)12(15)7(5-16)11(6)14/h3,6,10,12H,2,4H2,1H3;3H,2,4H2,1H3/t10-,12+;/m0./s1
InChIKeyRCTCJPIXVUSXTC-XOZOLZJESA-N
MW607.46 g/mol
LogP4.72
Rot. Bonds7

About 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

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 (PubChem CID 160588884) has the molecular formula C28H19F6N3O6 and a molecular weight of 607.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 8-cyano-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate;ethyl 3-(3-cyano-2,4,5-trifluorophenyl)-3-oxopropanoate
PubChem CID160588884
Molecular FormulaC28H19F6N3O6
Molecular Weight607.46 g/mol
Exact Mass607.12
IUPAC Nameethyl 8-cyano-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate;ethyl 3-(3-cyano-2,4,5-trifluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(F)c(F)c(C#N)c1F.CCOC(=O)c1cn([C@@H]2C[C@@H]2F)c2c(C#N)c(F)c(F)cc2c1=O
InChIInChI=1S/C16H11F3N2O3.C12H8F3NO3/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;1-2-19-10(18)4-9(17)6-3-8(13)12(15)7(5-16)11(6)14/h3,6,10,12H,2,4H2,1H3;3H,2,4H2,1H3/t10-,12+;/m0./s1
InChIKeyRCTCJPIXVUSXTC-XOZOLZJESA-N
XLogP4.72
TPSA139.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.46
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 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 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
CID 59306516
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
difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate
CID 12993653
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
ethyl 6-fluoro-1-(2-fluorocyclopropyl)-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylate
CID 76560070
ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
CID 141456927
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;ethyl 3-(3-cyano-2,4,5-trifluorophenyl)-3-oxopropanoate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CC(=O)c1cc(F)c(F)c(C#N)c1F.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;ethyl 3-(3-cyano-2,4,5-trifluorophenyl)-3-oxopropanoate?
The InChIKey is RCTCJPIXVUSXTC-XOZOLZJESA-N. The full InChI is InChI=1S/C16H11F3N2O3.C12H8F3NO3/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;1-2-19-10(18)4-9(17)6-3-8(13)12(15)7(5-16)11(6)14/h3,6,10,12H,2,4H2,1H3;3H,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 3-(3-cyano-2,4,5-trifluorophenyl)-3-oxopropanoate?
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 has a molecular weight of 607.46 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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;ethyl 3-(3-cyano-2,4,5-trifluorophenyl)-3-oxopropanoate is sourced from PubChem (CID 160588884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).