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

C15H11ClF3NO3 — CID 10020470

IUPACethyl 8-chloro-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn([C@@H]2C[C@@H]2F)c2c(Cl)c(F)c(F)cc2c1=O
InChIInChI=1S/C15H11ClF3NO3/c1-2-23-15(22)7-5-20(10-4-8(10)17)13-6(14(7)21)3-9(18)12(19)11(13)16/h3,5,8,10H,2,4H2,1H3/t8-,10+/m0/s1
InChIKeyNCRBEUVYYNMIBX-WCBMZHEXSA-N
MW345.70 g/mol
LogP3.39
Rot. Bonds3

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

ethyl 8-chloro-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate (PubChem CID 10020470) has the molecular formula C15H11ClF3NO3 and a molecular weight of 345.70 g/mol. Its IUPAC name is ethyl 8-chloro-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
PubChem CID10020470
Molecular FormulaC15H11ClF3NO3
Molecular Weight345.70 g/mol
Exact Mass345.04
IUPAC Nameethyl 8-chloro-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn([C@@H]2C[C@@H]2F)c2c(Cl)c(F)c(F)cc2c1=O
InChIInChI=1S/C15H11ClF3NO3/c1-2-23-15(22)7-5-20(10-4-8(10)17)13-6(14(7)21)3-9(18)12(19)11(13)16/h3,5,8,10H,2,4H2,1H3/t8-,10+/m0/s1
InChIKeyNCRBEUVYYNMIBX-WCBMZHEXSA-N
XLogP3.39
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.70
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-chloro-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 8-chloro-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate (CID 10020470) is ethyl 8-chloro-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-chloro-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 8-chloro-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn([C@@H]2C[C@@H]2F)c2c(Cl)c(F)c(F)cc2c1=O.
What is the InChIKey of ethyl 8-chloro-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is NCRBEUVYYNMIBX-WCBMZHEXSA-N. The full InChI is InChI=1S/C15H11ClF3NO3/c1-2-23-15(22)7-5-20(10-4-8(10)17)13-6(14(7)21)3-9(18)12(19)11(13)16/h3,5,8,10H,2,4H2,1H3/t8-,10+/m0/s1.
What are the key properties of ethyl 8-chloro-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate?
ethyl 8-chloro-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 345.70 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10020470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).