1-(5-amino-2,4-difluorophenyl)-8-chloro-7-(dimethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid

C18H13ClF3N3O3 — CID 23284776

IUPAC1-(5-amino-2,4-difluorophenyl)-8-chloro-7-(dimethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCN(C)c1c(F)cc2c(=O)c(C(=O)O)cn(-c3cc(N)c(F)cc3F)c2c1Cl
InChIInChI=1S/C18H13ClF3N3O3/c1-24(2)16-11(22)3-7-15(14(16)19)25(6-8(17(7)26)18(27)28)13-5-12(23)9(20)4-10(13)21/h3-6H,23H2,1-2H3,(H,27,28)
InChIKeyQTRVBAFUPRSTKP-UHFFFAOYSA-N
MW411.77 g/mol
LogP3.41
Rot. Bonds3

About 1-(5-amino-2,4-difluorophenyl)-8-chloro-7-(dimethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-(5-amino-2,4-difluorophenyl)-8-chloro-7-(dimethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 23284776) has the molecular formula C18H13ClF3N3O3 and a molecular weight of 411.77 g/mol. Its IUPAC name is 1-(5-amino-2,4-difluorophenyl)-8-chloro-7-(dimethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-amino-2,4-difluorophenyl)-8-chloro-7-(dimethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID23284776
Molecular FormulaC18H13ClF3N3O3
Molecular Weight411.77 g/mol
Exact Mass411.06
IUPAC Name1-(5-amino-2,4-difluorophenyl)-8-chloro-7-(dimethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCN(C)c1c(F)cc2c(=O)c(C(=O)O)cn(-c3cc(N)c(F)cc3F)c2c1Cl
InChIInChI=1S/C18H13ClF3N3O3/c1-24(2)16-11(22)3-7-15(14(16)19)25(6-8(17(7)26)18(27)28)13-5-12(23)9(20)4-10(13)21/h3-6H,23H2,1-2H3,(H,27,28)
InChIKeyQTRVBAFUPRSTKP-UHFFFAOYSA-N
XLogP3.41
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.77
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(5-amino-2,4-difluorophenyl)-7-[3-(2-aminoethyl)azetidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 54030433
1-(5-amino-2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid
CID 23284814
1-(5-amino-2,4-difluorophenyl)-7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10320807
1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylic acid
CID 172774232
1-[5-amino-4-fluoro-2-(hydroxymethyl)phenyl]-6,7-difluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 138556154
1-(5-amino-2,4-difluorophenyl)-7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 54323311
1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid
CID 23284798
1-(5-amino-2,4-difluorophenyl)-8-methyl-7-(methylamino)-6-nitro-4-oxoquinoline-3-carboxylic acid
CID 23284812
1-(5-amino-4-fluoro-2-methylphenyl)-7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 15518476
[3-(aminomethyl)pyrrolidin-1-yl] 1-(5-amino-2,4-difluorophenyl)-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 57242814
7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-(5-amino-2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 67597973
8-chloro-1-(2,4-difluorophenyl)-6-fluoro-7-[3-[methyl-(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10007283

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2,4-difluorophenyl)-8-chloro-7-(dimethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(5-amino-2,4-difluorophenyl)-8-chloro-7-(dimethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 23284776) is 1-(5-amino-2,4-difluorophenyl)-8-chloro-7-(dimethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(5-amino-2,4-difluorophenyl)-8-chloro-7-(dimethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(5-amino-2,4-difluorophenyl)-8-chloro-7-(dimethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid is CN(C)c1c(F)cc2c(=O)c(C(=O)O)cn(-c3cc(N)c(F)cc3F)c2c1Cl.
What is the InChIKey of 1-(5-amino-2,4-difluorophenyl)-8-chloro-7-(dimethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is QTRVBAFUPRSTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O3/c1-24(2)16-11(22)3-7-15(14(16)19)25(6-8(17(7)26)18(27)28)13-5-12(23)9(20)4-10(13)21/h3-6H,23H2,1-2H3,(H,27,28).
What are the key properties of 1-(5-amino-2,4-difluorophenyl)-8-chloro-7-(dimethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid?
1-(5-amino-2,4-difluorophenyl)-8-chloro-7-(dimethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 411.77 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2,4-difluorophenyl)-8-chloro-7-(dimethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 23284776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).