6,8-difluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxylic acid

C23H19F2N5O3S — CID 22406653

IUPAC6,8-difluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2nccs2)c2c(F)c(N3CCN(c4ccccn4)CC3)c(F)cc2c1=O
InChIInChI=1S/C23H19F2N5O3S/c24-16-11-14-20(30(13-18-27-5-10-34-18)12-15(22(14)31)23(32)33)19(25)21(16)29-8-6-28(7-9-29)17-3-1-2-4-26-17/h1-5,10-12H,6-9,13H2,(H,32,33)
InChIKeyWFVZYLXCZXDJGC-UHFFFAOYSA-N
MW483.50 g/mol
LogP3.20
Rot. Bonds5

About 6,8-difluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxylic acid

6,8-difluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxylic acid (PubChem CID 22406653) has the molecular formula C23H19F2N5O3S and a molecular weight of 483.50 g/mol. Its IUPAC name is 6,8-difluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,8-difluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxylic acid
PubChem CID22406653
Molecular FormulaC23H19F2N5O3S
Molecular Weight483.50 g/mol
Exact Mass483.12
IUPAC Name6,8-difluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2nccs2)c2c(F)c(N3CCN(c4ccccn4)CC3)c(F)cc2c1=O
InChIInChI=1S/C23H19F2N5O3S/c24-16-11-14-20(30(13-18-27-5-10-34-18)12-15(22(14)31)23(32)33)19(25)21(16)29-8-6-28(7-9-29)17-3-1-2-4-26-17/h1-5,10-12H,6-9,13H2,(H,32,33)
InChIKeyWFVZYLXCZXDJGC-UHFFFAOYSA-N
XLogP3.20
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6,8-difluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxylic acid with MolForge

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Related Compounds

6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3357
1-[4-(azepan-1-ylmethyl)phenyl]-6-fluoro-8-methoxy-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 143120995
8-chloro-6-fluoro-4-oxo-1-[4-[(propan-2-ylamino)methyl]phenyl]-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid;cyclohexane
CID 69476927
ethyl 8-fluoro-1-methyl-6-nitro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylate
CID 11442427
8-chloro-1-[4-[(dimethylamino)methyl]phenyl]-6,7-difluoro-4-oxoquinoline-3-carboxylic acid;8-chloro-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid;1-pyridin-2-ylpiperazine
CID 158016796
8-chloro-1-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 11635758
8-chloro-1-[4-[(cyclohexylamino)methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 58967166
6,8-difluoro-4-oxo-1-phenyl-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 21290567
7-fluoro-10-oxo-6-(4-pyrimidin-4-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 142486670
7-(1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 13422055
1-ethyl-6,8-difluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 5482131
8-fluoro-1-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967789

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxylic acid?
The IUPAC name of 6,8-difluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxylic acid (CID 22406653) is 6,8-difluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 6,8-difluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxylic acid?
The canonical SMILES for 6,8-difluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxylic acid is O=C(O)c1cn(Cc2nccs2)c2c(F)c(N3CCN(c4ccccn4)CC3)c(F)cc2c1=O.
What is the InChIKey of 6,8-difluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxylic acid?
The InChIKey is WFVZYLXCZXDJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O3S/c24-16-11-14-20(30(13-18-27-5-10-34-18)12-15(22(14)31)23(32)33)19(25)21(16)29-8-6-28(7-9-29)17-3-1-2-4-26-17/h1-5,10-12H,6-9,13H2,(H,32,33).
What are the key properties of 6,8-difluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxylic acid?
6,8-difluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxylic acid has a molecular weight of 483.50 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 22406653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).