7-(4-butanoylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C21H24FN3O4 — CID 13340182

IUPAC7-(4-butanoylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIInChI=1S/C21H24FN3O4/c1-2-3-19(26)24-8-6-23(7-9-24)18-11-17-14(10-16(18)22)20(27)15(21(28)29)12-25(17)13-4-5-13/h10-13H,2-9H2,1H3,(H,28,29)
InChIKeyAJINREBJQTYYQG-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.62
Rot. Bonds5

About 7-(4-butanoylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-(4-butanoylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 13340182) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is 7-(4-butanoylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(4-butanoylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID13340182
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Name7-(4-butanoylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIInChI=1S/C21H24FN3O4/c1-2-3-19(26)24-8-6-23(7-9-24)18-11-17-14(10-16(18)22)20(27)15(21(28)29)12-25(17)13-4-5-13/h10-13H,2-9H2,1H3,(H,28,29)
InChIKeyAJINREBJQTYYQG-UHFFFAOYSA-N
XLogP2.62
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-butanoylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-(4-butanoylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 13340182) is 7-(4-butanoylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-(4-butanoylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-(4-butanoylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1.
What is the InChIKey of 7-(4-butanoylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is AJINREBJQTYYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-2-3-19(26)24-8-6-23(7-9-24)18-11-17-14(10-16(18)22)20(27)15(21(28)29)12-25(17)13-4-5-13/h10-13H,2-9H2,1H3,(H,28,29).
What are the key properties of 7-(4-butanoylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-(4-butanoylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 401.44 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-butanoylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 13340182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).