6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenyl-1H-quinoline-3-carboxylic acid

C21H20FN3O3 — CID 10714849

IUPAC6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenyl-1H-quinoline-3-carboxylic acid
SMILESCN1CCN(c2cc3[nH]c(-c4ccccc4)c(C(=O)O)c(=O)c3cc2F)CC1
InChIInChI=1S/C21H20FN3O3/c1-24-7-9-25(10-8-24)17-12-16-14(11-15(17)22)20(26)18(21(27)28)19(23-16)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,23,26)(H,27,28)
InChIKeyNZWMOFXWFLXMRD-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.78
Rot. Bonds3

About 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenyl-1H-quinoline-3-carboxylic acid

6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenyl-1H-quinoline-3-carboxylic acid (PubChem CID 10714849) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenyl-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenyl-1H-quinoline-3-carboxylic acid
PubChem CID10714849
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenyl-1H-quinoline-3-carboxylic acid
SMILESCN1CCN(c2cc3[nH]c(-c4ccccc4)c(C(=O)O)c(=O)c3cc2F)CC1
InChIInChI=1S/C21H20FN3O3/c1-24-7-9-25(10-8-24)17-12-16-14(11-15(17)22)20(26)18(21(27)28)19(23-16)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,23,26)(H,27,28)
InChIKeyNZWMOFXWFLXMRD-UHFFFAOYSA-N
XLogP2.78
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenyl-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenyl-1H-quinoline-3-carboxylic acid (CID 10714849) is 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenyl-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenyl-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenyl-1H-quinoline-3-carboxylic acid is CN1CCN(c2cc3[nH]c(-c4ccccc4)c(C(=O)O)c(=O)c3cc2F)CC1.
What is the InChIKey of 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenyl-1H-quinoline-3-carboxylic acid?
The InChIKey is NZWMOFXWFLXMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-24-7-9-25(10-8-24)17-12-16-14(11-15(17)22)20(26)18(21(27)28)19(23-16)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenyl-1H-quinoline-3-carboxylic acid?
6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenyl-1H-quinoline-3-carboxylic acid has a molecular weight of 381.41 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenyl-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 10714849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).