CHEBI:77796 - 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
ChEBI ID CHEBI:77796
Definition A quinolone that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted at positions 1, 6, and 7 by 2,4-difluorophenyl, fluorine, and 3-methylpiperazin-1-yl groups, respectively.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C21H18F3N3O3
Net Charge 0
Average Mass 417.38110
Monoisotopic Mass 417.130
InChI InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30)
InChIKey QKDHBVNJCZBTMR-UHFFFAOYSA-N
SMILES CC1CN(CCN1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): antimicrobial agent
A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
(via quinolone antibiotic )
(via heterocyclic antibiotic )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (CHEBI:77796) is a N-arylpiperazine (CHEBI:46848)
1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (CHEBI:77796) is a amino acid (CHEBI:33709)
1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (CHEBI:77796) is a monocarboxylic acid (CHEBI:25384)
1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (CHEBI:77796) is a organofluorine compound (CHEBI:37143)
1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (CHEBI:77796) is a quinolone (CHEBI:23765)
1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (CHEBI:77796) is a quinolone antibiotic (CHEBI:86324)
1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (CHEBI:77796) is a secondary amino compound (CHEBI:50995)
1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (CHEBI:77796) is a tertiary amino compound (CHEBI:50996)
Incoming (R)-temafloxacin (CHEBI:77794) is a 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (CHEBI:77796)
(S)-temafloxacin (CHEBI:77795) is a 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (CHEBI:77796)
IUPAC Name
1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Last Modified
03 July 2015
General Comment
2014-03-19 This is the entry for material with unspecified stereochemistry. There are separate entries for the individual enantiomers ((R)-temafloxacin and (S)-temafloxacin) and for the racemate (temafloxin).