1-ethyl-6-fluoro-7-[4-(2-nitrooxyacetyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C18H19FN4O7 — CID 138393228

IUPAC1-ethyl-6-fluoro-7-[4-(2-nitrooxyacetyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CO[N+](=O)[O-])CC3)cc21
InChIInChI=1S/C18H19FN4O7/c1-2-20-9-12(18(26)27)17(25)11-7-13(19)15(8-14(11)20)21-3-5-22(6-4-21)16(24)10-30-23(28)29/h7-9H,2-6,10H2,1H3,(H,26,27)
InChIKeyFPLIKYDCJBDRPL-UHFFFAOYSA-N
MW422.37 g/mol
LogP0.72
Rot. Bonds6

About 1-ethyl-6-fluoro-7-[4-(2-nitrooxyacetyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-ethyl-6-fluoro-7-[4-(2-nitrooxyacetyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 138393228) has the molecular formula C18H19FN4O7 and a molecular weight of 422.37 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-7-[4-(2-nitrooxyacetyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6-fluoro-7-[4-(2-nitrooxyacetyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID138393228
Molecular FormulaC18H19FN4O7
Molecular Weight422.37 g/mol
Exact Mass422.12
IUPAC Name1-ethyl-6-fluoro-7-[4-(2-nitrooxyacetyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CO[N+](=O)[O-])CC3)cc21
InChIInChI=1S/C18H19FN4O7/c1-2-20-9-12(18(26)27)17(25)11-7-13(19)15(8-14(11)20)21-3-5-22(6-4-21)16(24)10-30-23(28)29/h7-9H,2-6,10H2,1H3,(H,26,27)
InChIKeyFPLIKYDCJBDRPL-UHFFFAOYSA-N
XLogP0.72
TPSA135.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-6-fluoro-7-[4-(3-nitropropanoyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 56662645
1-ethyl-6-fluoro-7-(4-hexanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 4523002
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 12733930
7-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 9291696
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydron;methanesulfonate
CID 24883450
1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 166632896
potassium;1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylic acid;hydride
CID 173371449
1-ethyl-6-fluoro-7-(4-naphthalen-1-ylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 142486682
1-ethyl-6-fluoro-7-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 142486558

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-7-[4-(2-nitrooxyacetyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-6-fluoro-7-[4-(2-nitrooxyacetyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 138393228) is 1-ethyl-6-fluoro-7-[4-(2-nitrooxyacetyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6-fluoro-7-[4-(2-nitrooxyacetyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6-fluoro-7-[4-(2-nitrooxyacetyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CO[N+](=O)[O-])CC3)cc21.
What is the InChIKey of 1-ethyl-6-fluoro-7-[4-(2-nitrooxyacetyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is FPLIKYDCJBDRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O7/c1-2-20-9-12(18(26)27)17(25)11-7-13(19)15(8-14(11)20)21-3-5-22(6-4-21)16(24)10-30-23(28)29/h7-9H,2-6,10H2,1H3,(H,26,27).
What are the key properties of 1-ethyl-6-fluoro-7-[4-(2-nitrooxyacetyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-ethyl-6-fluoro-7-[4-(2-nitrooxyacetyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 422.37 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-fluoro-7-[4-(2-nitrooxyacetyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 138393228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).