ethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate

C15H10F5NO3 — CID 67771319

IUPACethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn([C@@H]2C[C@H]2F)c2c(F)c(F)c(F)c(F)c2c1=O
InChIInChI=1S/C15H10F5NO3/c1-2-24-15(23)5-4-21(7-3-6(7)16)13-8(14(5)22)9(17)10(18)11(19)12(13)20/h4,6-7H,2-3H2,1H3/t6-,7-/m1/s1
InChIKeyLAEMJDGOUPEDRU-RNFRBKRXSA-N
MW347.24 g/mol
LogP3.02
Rot. Bonds3

About ethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate

ethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate (PubChem CID 67771319) has the molecular formula C15H10F5NO3 and a molecular weight of 347.24 g/mol. Its IUPAC name is ethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
PubChem CID67771319
Molecular FormulaC15H10F5NO3
Molecular Weight347.24 g/mol
Exact Mass347.06
IUPAC Nameethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn([C@@H]2C[C@H]2F)c2c(F)c(F)c(F)c(F)c2c1=O
InChIInChI=1S/C15H10F5NO3/c1-2-24-15(23)5-4-21(7-3-6(7)16)13-8(14(5)22)9(17)10(18)11(19)12(13)20/h4,6-7H,2-3H2,1H3/t6-,7-/m1/s1
InChIKeyLAEMJDGOUPEDRU-RNFRBKRXSA-N
XLogP3.02
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze ethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-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 7-fluoro-1-(2-fluorocyclopropyl)-5-hydroxy-8-methyl-4-oxoquinoline-3-carboxylate
CID 77257437
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
diethyl 1-cyclopropyl-5,7,8-trifluoro-4-oxoquinoline-3,6-dicarboxylate
CID 10524013
ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 14127986
ethyl 1-cyclopropyl-5-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 23359004
ethyl 6-amino-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methoxy-5-nitro-4-oxoquinoline-3-carboxylate
CID 67271602
ethyl 8-cyano-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
CID 59306516
ethyl 7,8-dichloro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
CID 67270782
[5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67802337
3-acetyl-5-amino-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-7-methylquinolin-4-one
CID 54221242
ethyl 1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 14651269

Frequently Asked Questions

What is the IUPAC name of ethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate (CID 67771319) is ethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn([C@@H]2C[C@H]2F)c2c(F)c(F)c(F)c(F)c2c1=O.
What is the InChIKey of ethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is LAEMJDGOUPEDRU-RNFRBKRXSA-N. The full InChI is InChI=1S/C15H10F5NO3/c1-2-24-15(23)5-4-21(7-3-6(7)16)13-8(14(5)22)9(17)10(18)11(19)12(13)20/h4,6-7H,2-3H2,1H3/t6-,7-/m1/s1.
What are the key properties of ethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate?
ethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 347.24 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 67771319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).