1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid

C17H12ClF2N3O3 — CID 23284798

IUPAC1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid
SMILESCNc1c(F)cc2c(=O)c(C(=O)O)cn(-c3cc(N)ccc3F)c2c1Cl
InChIInChI=1S/C17H12ClF2N3O3/c1-22-14-11(20)5-8-15(13(14)18)23(6-9(16(8)24)17(25)26)12-4-7(21)2-3-10(12)19/h2-6,22H,21H2,1H3,(H,25,26)
InChIKeyTYTUSJLNQLWOCE-UHFFFAOYSA-N
MW379.75 g/mol
LogP3.24
Rot. Bonds3

About 1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid

1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid (PubChem CID 23284798) has the molecular formula C17H12ClF2N3O3 and a molecular weight of 379.75 g/mol. Its IUPAC name is 1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid
PubChem CID23284798
Molecular FormulaC17H12ClF2N3O3
Molecular Weight379.75 g/mol
Exact Mass379.05
IUPAC Name1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid
SMILESCNc1c(F)cc2c(=O)c(C(=O)O)cn(-c3cc(N)ccc3F)c2c1Cl
InChIInChI=1S/C17H12ClF2N3O3/c1-22-14-11(20)5-8-15(13(14)18)23(6-9(16(8)24)17(25)26)12-4-7(21)2-3-10(12)19/h2-6,22H,21H2,1H3,(H,25,26)
InChIKeyTYTUSJLNQLWOCE-UHFFFAOYSA-N
XLogP3.24
TPSA97.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.75
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

1-(6-amino-5-fluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid
CID 23284772
1-(5-amino-2-fluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 10893526
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)-8-chloro-7-(dimethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 23284776
1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylic acid
CID 172774232
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-(hydroxymethyl)phenyl]-6,7-difluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 138556154
1-(5-amino-2,4-difluorophenyl)-7-[3-(2-aminoethyl)azetidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 54030433
5-amino-11-fluoro-10-(4-methylpiperidin-1-yl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid
CID 134346937
1-(4-amino-2-fluorophenyl)-6-fluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid
CID 5270917
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14962324
1-(6-amino-5-fluoro-2-pyridinyl)-8-bromo-6-fluoro-7-[3-(methylamino)azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 22121217

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid (CID 23284798) is 1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid is CNc1c(F)cc2c(=O)c(C(=O)O)cn(-c3cc(N)ccc3F)c2c1Cl.
What is the InChIKey of 1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is TYTUSJLNQLWOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2N3O3/c1-22-14-11(20)5-8-15(13(14)18)23(6-9(16(8)24)17(25)26)12-4-7(21)2-3-10(12)19/h2-6,22H,21H2,1H3,(H,25,26).
What are the key properties of 1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid?
1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 379.75 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 23284798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).