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

C21H23ClFN3O5S — CID 54094175

IUPAC8-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
SMILESCC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CC[C@H](NC(=O)OC(C)(C)C)C4)c(Cl)c3n21
InChIInChI=1S/C21H23ClFN3O5S/c1-9-26-15-11(17(27)13(19(28)29)18(26)32-9)7-12(23)16(14(15)22)25-6-5-10(8-25)24-20(30)31-21(2,3)4/h7,9-10H,5-6,8H2,1-4H3,(H,24,30)(H,28,29)/t9?,10-/m0/s1
InChIKeyMVXWLHMYZVPPHT-AXDSSHIGSA-N
MW483.95 g/mol
LogP4.22
Rot. Bonds3

About 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

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 (PubChem CID 54094175) has the molecular formula C21H23ClFN3O5S and a molecular weight of 483.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID54094175
Molecular FormulaC21H23ClFN3O5S
Molecular Weight483.95 g/mol
Exact Mass483.10
IUPAC Name8-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
SMILESCC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CC[C@H](NC(=O)OC(C)(C)C)C4)c(Cl)c3n21
InChIInChI=1S/C21H23ClFN3O5S/c1-9-26-15-11(17(27)13(19(28)29)18(26)32-9)7-12(23)16(14(15)22)25-6-5-10(8-25)24-20(30)31-21(2,3)4/h7,9-10H,5-6,8H2,1-4H3,(H,24,30)(H,28,29)/t9?,10-/m0/s1
InChIKeyMVXWLHMYZVPPHT-AXDSSHIGSA-N
XLogP4.22
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
8-chloro-1-cyclopropyl-6-fluoro-7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 163674682
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
1-ethyl-6-fluoro-8-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14773872
8-chloro-1-cyclopropyl-6-fluoro-7-[(3R,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 70418522
6,8-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid
CID 11103027
tert-butyl N-[1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methoxy-3-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamate
CID 129196050
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[(3S)-1-(2-amino-6-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 53255939
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
tert-butyl N-[(1S)-1-[1-[8-chloro-1-cyclopropyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxoquinazolin-7-yl]pyrrolidin-3-yl]ethyl]carbamate
CID 69070387

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CC[C@H](NC(=O)OC(C)(C)C)C4)c(Cl)c3n21.
What is the InChIKey of 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?
The InChIKey is MVXWLHMYZVPPHT-AXDSSHIGSA-N. The full InChI is InChI=1S/C21H23ClFN3O5S/c1-9-26-15-11(17(27)13(19(28)29)18(26)32-9)7-12(23)16(14(15)22)25-6-5-10(8-25)24-20(30)31-21(2,3)4/h7,9-10H,5-6,8H2,1-4H3,(H,24,30)(H,28,29)/t9?,10-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 483.95 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54094175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).