1-ethyl-6-fluoro-4-oxo-7-(2H-pyrazin-1-yl)quinoline-3-carboxylic acid

C16H14FN3O3 — CID 71656979

IUPAC1-ethyl-6-fluoro-4-oxo-7-(2H-pyrazin-1-yl)quinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C=CN=CC3)cc21
InChIInChI=1S/C16H14FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h3-5,7-9H,2,6H2,1H3,(H,22,23)
InChIKeyXGOOBTUHGAOLAF-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.22
Rot. Bonds3

About 1-ethyl-6-fluoro-4-oxo-7-(2H-pyrazin-1-yl)quinoline-3-carboxylic acid

1-ethyl-6-fluoro-4-oxo-7-(2H-pyrazin-1-yl)quinoline-3-carboxylic acid (PubChem CID 71656979) has the molecular formula C16H14FN3O3 and a molecular weight of 315.30 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-4-oxo-7-(2H-pyrazin-1-yl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6-fluoro-4-oxo-7-(2H-pyrazin-1-yl)quinoline-3-carboxylic acid
PubChem CID71656979
Molecular FormulaC16H14FN3O3
Molecular Weight315.30 g/mol
Exact Mass315.10
IUPAC Name1-ethyl-6-fluoro-4-oxo-7-(2H-pyrazin-1-yl)quinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C=CN=CC3)cc21
InChIInChI=1S/C16H14FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h3-5,7-9H,2,6H2,1H3,(H,22,23)
InChIKeyXGOOBTUHGAOLAF-UHFFFAOYSA-N
XLogP2.22
TPSA74.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
1-ethyl-6-fluoro-4-oxo-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline-3-carboxylic acid
CID 15097881
7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14795805
potassium;1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylic acid;hydride
CID 173371449
1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 12733930
1-ethyl-6-fluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 21289019
CID 88745389
CID 88745389
7-[(2R,3S)-3-amino-2-methylazetidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10358569
1-ethyl-6-fluoro-7-(hydroxyamino)-4-oxoquinoline-3-carboxylic acid
CID 14148324
1-ethyl-6-fluoro-7-(4-naphthalen-1-ylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 142486682

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-4-oxo-7-(2H-pyrazin-1-yl)quinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-6-fluoro-4-oxo-7-(2H-pyrazin-1-yl)quinoline-3-carboxylic acid (CID 71656979) is 1-ethyl-6-fluoro-4-oxo-7-(2H-pyrazin-1-yl)quinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6-fluoro-4-oxo-7-(2H-pyrazin-1-yl)quinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6-fluoro-4-oxo-7-(2H-pyrazin-1-yl)quinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C=CN=CC3)cc21.
What is the InChIKey of 1-ethyl-6-fluoro-4-oxo-7-(2H-pyrazin-1-yl)quinoline-3-carboxylic acid?
The InChIKey is XGOOBTUHGAOLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h3-5,7-9H,2,6H2,1H3,(H,22,23).
What are the key properties of 1-ethyl-6-fluoro-4-oxo-7-(2H-pyrazin-1-yl)quinoline-3-carboxylic acid?
1-ethyl-6-fluoro-4-oxo-7-(2H-pyrazin-1-yl)quinoline-3-carboxylic acid has a molecular weight of 315.30 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-fluoro-4-oxo-7-(2H-pyrazin-1-yl)quinoline-3-carboxylic acid is sourced from PubChem (CID 71656979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).