8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-(3-thiophen-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid

C21H19ClFN3O3S — CID 14127432

IUPAC8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-(3-thiophen-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCNC(c4cccs4)C3)c(F)cc2c1=O
InChIInChI=1S/C21H19ClFN3O3S/c22-17-18-12(20(27)13(21(28)29)9-26(18)11-3-4-11)8-14(23)19(17)25-6-5-24-15(10-25)16-2-1-7-30-16/h1-2,7-9,11,15,24H,3-6,10H2,(H,28,29)
InChIKeyXITVYBAKLJHNIS-UHFFFAOYSA-N
MW447.92 g/mol
LogP4.04
Rot. Bonds4

About 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-(3-thiophen-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid

8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-(3-thiophen-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid (PubChem CID 14127432) has the molecular formula C21H19ClFN3O3S and a molecular weight of 447.92 g/mol. Its IUPAC name is 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-(3-thiophen-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-(3-thiophen-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
PubChem CID14127432
Molecular FormulaC21H19ClFN3O3S
Molecular Weight447.92 g/mol
Exact Mass447.08
IUPAC Name8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-(3-thiophen-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCNC(c4cccs4)C3)c(F)cc2c1=O
InChIInChI=1S/C21H19ClFN3O3S/c22-17-18-12(20(27)13(21(28)29)9-26(18)11-3-4-11)8-14(23)19(17)25-6-5-24-15(10-25)16-2-1-7-30-16/h1-2,7-9,11,15,24H,3-6,10H2,(H,28,29)
InChIKeyXITVYBAKLJHNIS-UHFFFAOYSA-N
XLogP4.04
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-(3-thiophen-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-7-fluoro-4-oxo-8-(3-thiophen-2-ylpiperazin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid
CID 54508638
CID 87873503
CID 87873503
8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 169094323
1-cyclopropyl-6-fluoro-8-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14052587
[8-chloro-1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70382579
8-chloro-1-cyclopropyl-6-fluoro-7-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 11246422
8-chloro-1-cyclopropyl-6-fluoro-7-[3-[1-[methyl(piperidin-4-yl)amino]cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 69492792
8-chloro-1-cyclopropyl-7-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 169094322
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid
CID 175059945
8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 11316839
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrobromide
CID 140541872
8-chloro-1-cyclopropyl-7-[3-[(2,6-dichlorophenyl)methylideneamino]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14836625

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-(3-thiophen-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?
The IUPAC name of 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-(3-thiophen-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid (CID 14127432) is 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-(3-thiophen-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid.
What is the SMILES notation for 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-(3-thiophen-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?
The canonical SMILES for 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-(3-thiophen-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCNC(c4cccs4)C3)c(F)cc2c1=O.
What is the InChIKey of 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-(3-thiophen-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?
The InChIKey is XITVYBAKLJHNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3S/c22-17-18-12(20(27)13(21(28)29)9-26(18)11-3-4-11)8-14(23)19(17)25-6-5-24-15(10-25)16-2-1-7-30-16/h1-2,7-9,11,15,24H,3-6,10H2,(H,28,29).
What are the key properties of 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-(3-thiophen-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?
8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-(3-thiophen-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid has a molecular weight of 447.92 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-(3-thiophen-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid is sourced from PubChem (CID 14127432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).