1-(5-amino-2,4-difluorophenyl)-8-methyl-7-(methylamino)-6-nitro-4-oxoquinoline-3-carboxylic acid

C18H14F2N4O5 — CID 23284812

IUPAC1-(5-amino-2,4-difluorophenyl)-8-methyl-7-(methylamino)-6-nitro-4-oxoquinoline-3-carboxylic acid
SMILESCNc1c([N+](=O)[O-])cc2c(=O)c(C(=O)O)cn(-c3cc(N)c(F)cc3F)c2c1C
InChIInChI=1S/C18H14F2N4O5/c1-7-15(22-2)14(24(28)29)3-8-16(7)23(6-9(17(8)25)18(26)27)13-5-12(21)10(19)4-11(13)20/h3-6,22H,21H2,1-2H3,(H,26,27)
InChIKeyPRPYZPJSUMUXDI-UHFFFAOYSA-N
MW404.33 g/mol
LogP2.81
Rot. Bonds4

About 1-(5-amino-2,4-difluorophenyl)-8-methyl-7-(methylamino)-6-nitro-4-oxoquinoline-3-carboxylic acid

1-(5-amino-2,4-difluorophenyl)-8-methyl-7-(methylamino)-6-nitro-4-oxoquinoline-3-carboxylic acid (PubChem CID 23284812) has the molecular formula C18H14F2N4O5 and a molecular weight of 404.33 g/mol. Its IUPAC name is 1-(5-amino-2,4-difluorophenyl)-8-methyl-7-(methylamino)-6-nitro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-amino-2,4-difluorophenyl)-8-methyl-7-(methylamino)-6-nitro-4-oxoquinoline-3-carboxylic acid
PubChem CID23284812
Molecular FormulaC18H14F2N4O5
Molecular Weight404.33 g/mol
Exact Mass404.09
IUPAC Name1-(5-amino-2,4-difluorophenyl)-8-methyl-7-(methylamino)-6-nitro-4-oxoquinoline-3-carboxylic acid
SMILESCNc1c([N+](=O)[O-])cc2c(=O)c(C(=O)O)cn(-c3cc(N)c(F)cc3F)c2c1C
InChIInChI=1S/C18H14F2N4O5/c1-7-15(22-2)14(24(28)29)3-8-16(7)23(6-9(17(8)25)18(26)27)13-5-12(21)10(19)4-11(13)20/h3-6,22H,21H2,1-2H3,(H,26,27)
InChIKeyPRPYZPJSUMUXDI-UHFFFAOYSA-N
XLogP2.81
TPSA140.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-amino-2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid
CID 23284814
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)-8-chloro-7-(dimethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 23284776
1-(5-amino-2,4-difluorophenyl)-7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10320807
1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid
CID 23284798
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
7-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(2,4-difluorophenyl)-8-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid
CID 25242975
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-2,4-difluorophenyl)-7-[3-(2-aminoethyl)azetidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 54030433
1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylic acid
CID 172774232
ethyl 1-(2,4-difluoro-5-nitrophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 15860364
7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 10406553

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2,4-difluorophenyl)-8-methyl-7-(methylamino)-6-nitro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(5-amino-2,4-difluorophenyl)-8-methyl-7-(methylamino)-6-nitro-4-oxoquinoline-3-carboxylic acid (CID 23284812) is 1-(5-amino-2,4-difluorophenyl)-8-methyl-7-(methylamino)-6-nitro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(5-amino-2,4-difluorophenyl)-8-methyl-7-(methylamino)-6-nitro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(5-amino-2,4-difluorophenyl)-8-methyl-7-(methylamino)-6-nitro-4-oxoquinoline-3-carboxylic acid is CNc1c([N+](=O)[O-])cc2c(=O)c(C(=O)O)cn(-c3cc(N)c(F)cc3F)c2c1C.
What is the InChIKey of 1-(5-amino-2,4-difluorophenyl)-8-methyl-7-(methylamino)-6-nitro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is PRPYZPJSUMUXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O5/c1-7-15(22-2)14(24(28)29)3-8-16(7)23(6-9(17(8)25)18(26)27)13-5-12(21)10(19)4-11(13)20/h3-6,22H,21H2,1-2H3,(H,26,27).
What are the key properties of 1-(5-amino-2,4-difluorophenyl)-8-methyl-7-(methylamino)-6-nitro-4-oxoquinoline-3-carboxylic acid?
1-(5-amino-2,4-difluorophenyl)-8-methyl-7-(methylamino)-6-nitro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 404.33 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2,4-difluorophenyl)-8-methyl-7-(methylamino)-6-nitro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 23284812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).