ethyl 7-(4,7-diazaspiro[2.5]octan-7-yl)-6,8-difluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate

C20H20F3N3O3S — CID 67801716

IUPACethyl 7-(4,7-diazaspiro[2.5]octan-7-yl)-6,8-difluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
SMILESCCOC(=O)c1c2n(c3c(F)c(N4CCNC5(CC5)C4)c(F)cc3c1=O)C(CF)S2
InChIInChI=1S/C20H20F3N3O3S/c1-2-29-19(28)13-17(27)10-7-11(22)16(25-6-5-24-20(9-25)3-4-20)14(23)15(10)26-12(8-21)30-18(13)26/h7,12,24H,2-6,8-9H2,1H3
InChIKeyXEGSVLFOELZXBW-UHFFFAOYSA-N
MW439.46 g/mol
LogP2.97
Rot. Bonds4

About ethyl 7-(4,7-diazaspiro[2.5]octan-7-yl)-6,8-difluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate

ethyl 7-(4,7-diazaspiro[2.5]octan-7-yl)-6,8-difluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate (PubChem CID 67801716) has the molecular formula C20H20F3N3O3S and a molecular weight of 439.46 g/mol. Its IUPAC name is ethyl 7-(4,7-diazaspiro[2.5]octan-7-yl)-6,8-difluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4,7-diazaspiro[2.5]octan-7-yl)-6,8-difluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
PubChem CID67801716
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC Nameethyl 7-(4,7-diazaspiro[2.5]octan-7-yl)-6,8-difluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
SMILESCCOC(=O)c1c2n(c3c(F)c(N4CCNC5(CC5)C4)c(F)cc3c1=O)C(CF)S2
InChIInChI=1S/C20H20F3N3O3S/c1-2-29-19(28)13-17(27)10-7-11(22)16(25-6-5-24-20(9-25)3-4-20)14(23)15(10)26-12(8-21)30-18(13)26/h7,12,24H,2-6,8-9H2,1H3
InChIKeyXEGSVLFOELZXBW-UHFFFAOYSA-N
XLogP2.97
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 7-(4,7-diazaspiro[2.5]octan-7-yl)-6,8-difluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 6,8-difluoro-1-methyl-4-oxo-7-thiomorpholin-4-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 14648337
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
ethyl 6,8-difluoro-1-methyl-7-morpholin-4-yl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 14648335
ethyl 6-fluoro-8-methoxy-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 10001442
ethyl 1-(3,4-difluorophenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 15132630
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
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
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
7-(4,7-diazaspiro[2.5]octan-7-yl)-1-ethyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 22417226
ethyl 6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 10249018
ethyl 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 10431397
ethyl 6,7,8-trifluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 11723198

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4,7-diazaspiro[2.5]octan-7-yl)-6,8-difluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
The IUPAC name of ethyl 7-(4,7-diazaspiro[2.5]octan-7-yl)-6,8-difluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate (CID 67801716) is ethyl 7-(4,7-diazaspiro[2.5]octan-7-yl)-6,8-difluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-(4,7-diazaspiro[2.5]octan-7-yl)-6,8-difluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-(4,7-diazaspiro[2.5]octan-7-yl)-6,8-difluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate is CCOC(=O)c1c2n(c3c(F)c(N4CCNC5(CC5)C4)c(F)cc3c1=O)C(CF)S2.
What is the InChIKey of ethyl 7-(4,7-diazaspiro[2.5]octan-7-yl)-6,8-difluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
The InChIKey is XEGSVLFOELZXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3S/c1-2-29-19(28)13-17(27)10-7-11(22)16(25-6-5-24-20(9-25)3-4-20)14(23)15(10)26-12(8-21)30-18(13)26/h7,12,24H,2-6,8-9H2,1H3.
What are the key properties of ethyl 7-(4,7-diazaspiro[2.5]octan-7-yl)-6,8-difluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
ethyl 7-(4,7-diazaspiro[2.5]octan-7-yl)-6,8-difluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate has a molecular weight of 439.46 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4,7-diazaspiro[2.5]octan-7-yl)-6,8-difluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate is sourced from PubChem (CID 67801716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).