7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

C16H15F2N3O3S — CID 67800898

IUPAC7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
SMILESN[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(CF)S2)C1
InChIInChI=1S/C16H15F2N3O3S/c17-5-12-21-10-4-11(20-2-1-7(19)6-20)9(18)3-8(10)14(22)13(16(23)24)15(21)25-12/h3-4,7,12H,1-2,5-6,19H2,(H,23,24)/t7-,12?/m0/s1
InChIKeyGAAVOYHZGSUSQH-KAJCPDDVSA-N
MW367.38 g/mol
LogP1.95
Rot. Bonds3

About 7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (PubChem CID 67800898) has the molecular formula C16H15F2N3O3S and a molecular weight of 367.38 g/mol. Its IUPAC name is 7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
PubChem CID67800898
Molecular FormulaC16H15F2N3O3S
Molecular Weight367.38 g/mol
Exact Mass367.08
IUPAC Name7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
SMILESN[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(CF)S2)C1
InChIInChI=1S/C16H15F2N3O3S/c17-5-12-21-10-4-11(20-2-1-7(19)6-20)9(18)3-8(10)14(22)13(16(23)24)15(21)25-12/h3-4,7,12H,1-2,5-6,19H2,(H,23,24)/t7-,12?/m0/s1
InChIKeyGAAVOYHZGSUSQH-KAJCPDDVSA-N
XLogP1.95
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (1S)-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 154481965
6-fluoro-1-(fluoromethyl)-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 10713991
7-(3-aminopyrrolidin-1-yl)-6-fluoro-1-methylidene-4-oxo-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 67799847
ethyl 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 10431397
6,8-difluoro-1-(fluoromethyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 10668606
1-(3,4-difluorophenyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 14421180
7-(3-aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid
CID 19018952
7-(3-aminopyrrolidin-1-yl)-6-fluoro-1-(oxetan-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 24848851
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-(3-aminopyrrolidin-1-yl)-6-fluoro-1-(3-fluoro-4-pyridinyl)-4-oxoquinoline-3-carboxylic acid
CID 18985302
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
(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

Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The IUPAC name of 7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (CID 67800898) is 7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The canonical SMILES for 7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is N[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(CF)S2)C1.
What is the InChIKey of 7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The InChIKey is GAAVOYHZGSUSQH-KAJCPDDVSA-N. The full InChI is InChI=1S/C16H15F2N3O3S/c17-5-12-21-10-4-11(20-2-1-7(19)6-20)9(18)3-8(10)14(22)13(16(23)24)15(21)25-12/h3-4,7,12H,1-2,5-6,19H2,(H,23,24)/t7-,12?/m0/s1.
What are the key properties of 7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid has a molecular weight of 367.38 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is sourced from PubChem (CID 67800898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).