ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate

C15H13ClFNO3 — CID 18333191

IUPACethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(Cl)c(F)ccc2c1=O
InChIInChI=1S/C15H13ClFNO3/c1-2-21-15(20)10-7-18(8-3-4-8)13-9(14(10)19)5-6-11(17)12(13)16/h5-8H,2-4H2,1H3
InChIKeyNQCALTKJASHDST-UHFFFAOYSA-N
MW309.72 g/mol
LogP3.31
Rot. Bonds3

About ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate

ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 18333191) has the molecular formula C15H13ClFNO3 and a molecular weight of 309.72 g/mol. Its IUPAC name is ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID18333191
Molecular FormulaC15H13ClFNO3
Molecular Weight309.72 g/mol
Exact Mass309.06
IUPAC Nameethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(Cl)c(F)ccc2c1=O
InChIInChI=1S/C15H13ClFNO3/c1-2-21-15(20)10-7-18(8-3-4-8)13-9(14(10)19)5-6-11(17)12(13)16/h5-8H,2-4H2,1H3
InChIKeyNQCALTKJASHDST-UHFFFAOYSA-N
XLogP3.31
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylate
CID 166439322
ethyl 8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate
CID 18631767
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733
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 7-(2-amino-3-ethoxycarbonylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 70411142
ethyl 1-cyclopropyl-8-ethenyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 19371459
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 2-chloro-8-cyclopropyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 54383342
2-ethoxyethyl 7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 154631855
ethyl 1-cyclopropyl-7,8,9-trifluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate
CID 18549164

Frequently Asked Questions

What is the IUPAC name of ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate (CID 18333191) is ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(Cl)c(F)ccc2c1=O.
What is the InChIKey of ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is NQCALTKJASHDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO3/c1-2-21-15(20)10-7-18(8-3-4-8)13-9(14(10)19)5-6-11(17)12(13)16/h5-8H,2-4H2,1H3.
What are the key properties of ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate?
ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 309.72 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 18333191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).