(1R)-6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;2-hydroxypropanoic acid

C19H22FN3O6S — CID 66922057

IUPAC(1R)-6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.C[C@H]1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc3n21
InChIInChI=1S/C16H16FN3O3S.C3H6O3/c1-8-20-11-7-12(19-4-2-18-3-5-19)10(17)6-9(11)14(21)13(16(22)23)15(20)24-8;1-2(4)3(5)6/h6-8,18H,2-5H2,1H3,(H,22,23);2,4H,1H3,(H,5,6)/t8-;/m1./s1
InChIKeyDDHMESSXKBBGDN-DDWIOCJRSA-N
MW439.47 g/mol
LogP1.32
Rot. Bonds3

About (1R)-6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;2-hydroxypropanoic acid

(1R)-6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;2-hydroxypropanoic acid (PubChem CID 66922057) has the molecular formula C19H22FN3O6S and a molecular weight of 439.47 g/mol. Its IUPAC name is (1R)-6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;2-hydroxypropanoic acid.

Molecular Properties

Compound Name(1R)-6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;2-hydroxypropanoic acid
PubChem CID66922057
Molecular FormulaC19H22FN3O6S
Molecular Weight439.47 g/mol
Exact Mass439.12
IUPAC Name(1R)-6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.C[C@H]1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc3n21
InChIInChI=1S/C16H16FN3O3S.C3H6O3/c1-8-20-11-7-12(19-4-2-18-3-5-19)10(17)6-9(11)14(21)13(16(22)23)15(20)24-8;1-2(4)3(5)6/h6-8,18H,2-5H2,1H3,(H,22,23);2,4H,1H3,(H,5,6)/t8-;/m1./s1
InChIKeyDDHMESSXKBBGDN-DDWIOCJRSA-N
XLogP1.32
TPSA132.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1R)-6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;2-hydroxypropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 10249018
1-(2,5-difluorophenyl)-6-fluoro-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 14421167
6-fluoro-1,3-dimethyl-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinolin-4-one
CID 70992693
6-fluoro-1-(fluoromethyl)-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 10713991
6-fluoro-1-methyl-4-oxo-7-(4-prop-2-enylpiperazin-1-yl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 10385666
7-[4-[(2S)-2-acetamidobutanoyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 126540154
7-[4-(2-amino-2-methyl-3H-1,3-thiazole-4-carbonyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 145237971
6-fluoro-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;hydrate
CID 175183090
6-fluoro-7-[4-[(Z)-hexadec-11-enoyl]piperazin-1-yl]-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 140906824
1-cyclopropyl-6-fluoro-2-formyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 54471087
6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-(2,3,4-trifluorophenyl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 67868039
3-[3-[4-(3-carboxy-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]-2-hydroxypropyl]-N-hydroxy-2-methylimidazol-4-amine oxide
CID 163594850

Frequently Asked Questions

What is the IUPAC name of (1R)-6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;2-hydroxypropanoic acid?
The IUPAC name of (1R)-6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;2-hydroxypropanoic acid (CID 66922057) is (1R)-6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;2-hydroxypropanoic acid.
What is the SMILES notation for (1R)-6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;2-hydroxypropanoic acid?
The canonical SMILES for (1R)-6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;2-hydroxypropanoic acid is CC(O)C(=O)O.C[C@H]1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc3n21.
What is the InChIKey of (1R)-6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;2-hydroxypropanoic acid?
The InChIKey is DDHMESSXKBBGDN-DDWIOCJRSA-N. The full InChI is InChI=1S/C16H16FN3O3S.C3H6O3/c1-8-20-11-7-12(19-4-2-18-3-5-19)10(17)6-9(11)14(21)13(16(22)23)15(20)24-8;1-2(4)3(5)6/h6-8,18H,2-5H2,1H3,(H,22,23);2,4H,1H3,(H,5,6)/t8-;/m1./s1.
What are the key properties of (1R)-6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;2-hydroxypropanoic acid?
(1R)-6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;2-hydroxypropanoic acid has a molecular weight of 439.47 g/mol, XLogP of 1.32, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid;2-hydroxypropanoic acid is sourced from PubChem (CID 66922057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).