6-fluoro-1-(4-methoxyphenyl)-7-(2-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

C22H22FN3O4 — CID 70388110

IUPAC6-fluoro-1-(4-methoxyphenyl)-7-(2-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCOc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4C)cc32)cc1
InChIInChI=1S/C22H22FN3O4/c1-13-11-24-7-8-25(13)20-10-19-16(9-18(20)23)21(27)17(22(28)29)12-26(19)14-3-5-15(30-2)6-4-14/h3-6,9-10,12-13,24H,7-8,11H2,1-2H3,(H,28,29)
InChIKeyGIOXUQZLARYRRR-UHFFFAOYSA-N
MW411.43 g/mol
LogP2.63
Rot. Bonds4

About 6-fluoro-1-(4-methoxyphenyl)-7-(2-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

6-fluoro-1-(4-methoxyphenyl)-7-(2-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 70388110) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is 6-fluoro-1-(4-methoxyphenyl)-7-(2-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1-(4-methoxyphenyl)-7-(2-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID70388110
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name6-fluoro-1-(4-methoxyphenyl)-7-(2-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCOc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4C)cc32)cc1
InChIInChI=1S/C22H22FN3O4/c1-13-11-24-7-8-25(13)20-10-19-16(9-18(20)23)21(27)17(22(28)29)12-26(19)14-3-5-15(30-2)6-4-14/h3-6,9-10,12-13,24H,7-8,11H2,1-2H3,(H,28,29)
InChIKeyGIOXUQZLARYRRR-UHFFFAOYSA-N
XLogP2.63
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-fluoro-1-(4-methoxyphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 10715814
1-(4-carboxyphenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 23878924
6-fluoro-1-(4-fluorophenyl)-7-[3-[(4-methoxyphenyl)methylideneamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14230019
7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 14014825
1-cyclopropyl-6-fluoro-7-(2-hydroxypiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 170455523
1-tert-butyl-6-fluoro-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 22160624
5-(4-methoxyphenyl)-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
CID 70481800
7-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 15140279
6-fluoro-1-(2-fluoro-4-piperazin-1-ylphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 15712696
1-cyclopropyl-6-fluoro-7-(2-methylpiperazin-1-yl)-4-sulfanylidenequinoline-3-carboxylic acid
CID 22918283
6-fluoro-1-(4-fluorophenyl)-7-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 131699068
7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 10430164

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-(4-methoxyphenyl)-7-(2-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-1-(4-methoxyphenyl)-7-(2-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (CID 70388110) is 6-fluoro-1-(4-methoxyphenyl)-7-(2-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-1-(4-methoxyphenyl)-7-(2-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-1-(4-methoxyphenyl)-7-(2-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is COc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4C)cc32)cc1.
What is the InChIKey of 6-fluoro-1-(4-methoxyphenyl)-7-(2-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is GIOXUQZLARYRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-13-11-24-7-8-25(13)20-10-19-16(9-18(20)23)21(27)17(22(28)29)12-26(19)14-3-5-15(30-2)6-4-14/h3-6,9-10,12-13,24H,7-8,11H2,1-2H3,(H,28,29).
What are the key properties of 6-fluoro-1-(4-methoxyphenyl)-7-(2-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
6-fluoro-1-(4-methoxyphenyl)-7-(2-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 411.43 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-(4-methoxyphenyl)-7-(2-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 70388110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).