8-chloro-6-fluoro-1-methyl-7-[3-(methylamino)pyrrolidin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

C17H17ClFN3O3S — CID 19890706

IUPAC8-chloro-6-fluoro-1-methyl-7-[3-(methylamino)pyrrolidin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
SMILESCNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4n(c3c2Cl)C(C)S4)C1
InChIInChI=1S/C17H17ClFN3O3S/c1-7-22-13-9(15(23)11(17(24)25)16(22)26-7)5-10(19)14(12(13)18)21-4-3-8(6-21)20-2/h5,7-8,20H,3-4,6H2,1-2H3,(H,24,25)
InChIKeySPQPRTACSYKBBM-UHFFFAOYSA-N
MW397.86 g/mol
LogP2.91
Rot. Bonds3

About 8-chloro-6-fluoro-1-methyl-7-[3-(methylamino)pyrrolidin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

8-chloro-6-fluoro-1-methyl-7-[3-(methylamino)pyrrolidin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (PubChem CID 19890706) has the molecular formula C17H17ClFN3O3S and a molecular weight of 397.86 g/mol. Its IUPAC name is 8-chloro-6-fluoro-1-methyl-7-[3-(methylamino)pyrrolidin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-6-fluoro-1-methyl-7-[3-(methylamino)pyrrolidin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
PubChem CID19890706
Molecular FormulaC17H17ClFN3O3S
Molecular Weight397.86 g/mol
Exact Mass397.07
IUPAC Name8-chloro-6-fluoro-1-methyl-7-[3-(methylamino)pyrrolidin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
SMILESCNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4n(c3c2Cl)C(C)S4)C1
InChIInChI=1S/C17H17ClFN3O3S/c1-7-22-13-9(15(23)11(17(24)25)16(22)26-7)5-10(19)14(12(13)18)21-4-3-8(6-21)20-2/h5,7-8,20H,3-4,6H2,1-2H3,(H,24,25)
InChIKeySPQPRTACSYKBBM-UHFFFAOYSA-N
XLogP2.91
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-chloro-6-fluoro-1-methyl-7-[3-(methylamino)pyrrolidin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid with MolForge

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Related Compounds

8-chloro-6-fluoro-1-methyl-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 54094175
propyl 6,8-difluoro-1-methyl-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 88501046
ethyl 7-[3-(dimethylamino)pyrrolidin-1-yl]-6,8-difluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 19890683
6,8-difluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 14721213
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 67929012
7-fluoro-2-methyl-6-[3-(methylamino)pyrrolidin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 14576633
8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-(propan-2-ylamino)acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 58914455
ethyl 6,8-difluoro-1-methyl-4-oxo-7-thiomorpholin-4-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 14648337
8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10096830
ethyl 6,8-difluoro-1-methyl-7-morpholin-4-yl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 14648335
8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(4-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 53493667
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid
CID 175059945

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-fluoro-1-methyl-7-[3-(methylamino)pyrrolidin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The IUPAC name of 8-chloro-6-fluoro-1-methyl-7-[3-(methylamino)pyrrolidin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (CID 19890706) is 8-chloro-6-fluoro-1-methyl-7-[3-(methylamino)pyrrolidin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.
What is the SMILES notation for 8-chloro-6-fluoro-1-methyl-7-[3-(methylamino)pyrrolidin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The canonical SMILES for 8-chloro-6-fluoro-1-methyl-7-[3-(methylamino)pyrrolidin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is CNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4n(c3c2Cl)C(C)S4)C1.
What is the InChIKey of 8-chloro-6-fluoro-1-methyl-7-[3-(methylamino)pyrrolidin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The InChIKey is SPQPRTACSYKBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O3S/c1-7-22-13-9(15(23)11(17(24)25)16(22)26-7)5-10(19)14(12(13)18)21-4-3-8(6-21)20-2/h5,7-8,20H,3-4,6H2,1-2H3,(H,24,25).
What are the key properties of 8-chloro-6-fluoro-1-methyl-7-[3-(methylamino)pyrrolidin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
8-chloro-6-fluoro-1-methyl-7-[3-(methylamino)pyrrolidin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid has a molecular weight of 397.86 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-fluoro-1-methyl-7-[3-(methylamino)pyrrolidin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is sourced from PubChem (CID 19890706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).