6-fluoro-1-(4-fluorophenyl)-3,4-dioxo-7-piperazin-1-yl-2H-quinoline-2-carboxylic acid

C20H17F2N3O4 — CID 171127167

IUPAC6-fluoro-1-(4-fluorophenyl)-3,4-dioxo-7-piperazin-1-yl-2H-quinoline-2-carboxylic acid
SMILESO=C1C(=O)C(C(=O)O)N(c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc21
InChIInChI=1S/C20H17F2N3O4/c21-11-1-3-12(4-2-11)25-15-10-16(24-7-5-23-6-8-24)14(22)9-13(15)18(26)19(27)17(25)20(28)29/h1-4,9-10,17,23H,5-8H2,(H,28,29)
InChIKeyLJTUHROHUVFVIZ-UHFFFAOYSA-N
MW401.37 g/mol
LogP1.73
Rot. Bonds3

About 6-fluoro-1-(4-fluorophenyl)-3,4-dioxo-7-piperazin-1-yl-2H-quinoline-2-carboxylic acid

6-fluoro-1-(4-fluorophenyl)-3,4-dioxo-7-piperazin-1-yl-2H-quinoline-2-carboxylic acid (PubChem CID 171127167) has the molecular formula C20H17F2N3O4 and a molecular weight of 401.37 g/mol. Its IUPAC name is 6-fluoro-1-(4-fluorophenyl)-3,4-dioxo-7-piperazin-1-yl-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1-(4-fluorophenyl)-3,4-dioxo-7-piperazin-1-yl-2H-quinoline-2-carboxylic acid
PubChem CID171127167
Molecular FormulaC20H17F2N3O4
Molecular Weight401.37 g/mol
Exact Mass401.12
IUPAC Name6-fluoro-1-(4-fluorophenyl)-3,4-dioxo-7-piperazin-1-yl-2H-quinoline-2-carboxylic acid
SMILESO=C1C(=O)C(C(=O)O)N(c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc21
InChIInChI=1S/C20H17F2N3O4/c21-11-1-3-12(4-2-11)25-15-10-16(24-7-5-23-6-8-24)14(22)9-13(15)18(26)19(27)17(25)20(28)29/h1-4,9-10,17,23H,5-8H2,(H,28,29)
InChIKeyLJTUHROHUVFVIZ-UHFFFAOYSA-N
XLogP1.73
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-2,4-dioxo-7-piperazin-1-yl-1H-quinoline-3-carboxylic acid
CID 71440472
4-(aziridin-1-yl)-7-fluoro-1-oxo-6-piperazin-1-yl-4H-naphthalene-2-carboxylic acid
CID 170925127
7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-fluoro-1-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid
CID 67919807
1-(3-fluoro-4-piperazin-1-ylphenyl)imidazolidin-2-one
CID 20785321
1-(2,4-difluorophenyl)piperazine;pyrrolidine
CID 143374840
6-fluoro-1-(2-fluoro-4-piperazin-1-ylphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 15712696
1-(4-carboxyphenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 23878924
6-fluoro-2-methyl-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylic acid
CID 10380367
5-fluoro-2-piperazin-1-ylbenzenesulfonic acid
CID 86209670
1-(2,5-difluorophenyl)-6-fluoro-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 14421167
3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 20785452
6-fluoro-7-piperazin-1-yl-1,4-dihydroquinoline-3-carboxylic acid
CID 130380939

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-(4-fluorophenyl)-3,4-dioxo-7-piperazin-1-yl-2H-quinoline-2-carboxylic acid?
The IUPAC name of 6-fluoro-1-(4-fluorophenyl)-3,4-dioxo-7-piperazin-1-yl-2H-quinoline-2-carboxylic acid (CID 171127167) is 6-fluoro-1-(4-fluorophenyl)-3,4-dioxo-7-piperazin-1-yl-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 6-fluoro-1-(4-fluorophenyl)-3,4-dioxo-7-piperazin-1-yl-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 6-fluoro-1-(4-fluorophenyl)-3,4-dioxo-7-piperazin-1-yl-2H-quinoline-2-carboxylic acid is O=C1C(=O)C(C(=O)O)N(c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc21.
What is the InChIKey of 6-fluoro-1-(4-fluorophenyl)-3,4-dioxo-7-piperazin-1-yl-2H-quinoline-2-carboxylic acid?
The InChIKey is LJTUHROHUVFVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O4/c21-11-1-3-12(4-2-11)25-15-10-16(24-7-5-23-6-8-24)14(22)9-13(15)18(26)19(27)17(25)20(28)29/h1-4,9-10,17,23H,5-8H2,(H,28,29).
What are the key properties of 6-fluoro-1-(4-fluorophenyl)-3,4-dioxo-7-piperazin-1-yl-2H-quinoline-2-carboxylic acid?
6-fluoro-1-(4-fluorophenyl)-3,4-dioxo-7-piperazin-1-yl-2H-quinoline-2-carboxylic acid has a molecular weight of 401.37 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-(4-fluorophenyl)-3,4-dioxo-7-piperazin-1-yl-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 171127167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).