1-(4-carboxyphenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

C21H18FN3O5 — CID 23878924

IUPAC1-(4-carboxyphenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)cc1
InChIInChI=1S/C21H18FN3O5/c22-16-9-14-17(10-18(16)24-7-5-23-6-8-24)25(11-15(19(14)26)21(29)30)13-3-1-12(2-4-13)20(27)28/h1-4,9-11,23H,5-8H2,(H,27,28)(H,29,30)
InChIKeyVYFIJNFIYJWILB-UHFFFAOYSA-N
MW411.39 g/mol
LogP1.94
Rot. Bonds4

About 1-(4-carboxyphenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

1-(4-carboxyphenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid (PubChem CID 23878924) has the molecular formula C21H18FN3O5 and a molecular weight of 411.39 g/mol. Its IUPAC name is 1-(4-carboxyphenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-carboxyphenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
PubChem CID23878924
Molecular FormulaC21H18FN3O5
Molecular Weight411.39 g/mol
Exact Mass411.12
IUPAC Name1-(4-carboxyphenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)cc1
InChIInChI=1S/C21H18FN3O5/c22-16-9-14-17(10-18(16)24-7-5-23-6-8-24)25(11-15(19(14)26)21(29)30)13-3-1-12(2-4-13)20(27)28/h1-4,9-11,23H,5-8H2,(H,27,28)(H,29,30)
InChIKeyVYFIJNFIYJWILB-UHFFFAOYSA-N
XLogP1.94
TPSA111.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 51.94
H-Bond Donors ≤ 53
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
6-fluoro-1-(2-fluoro-4-piperazin-1-ylphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 15712696
1-amino-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 13387904
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
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;dihydrochloride
CID 66976850
6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 15712690
6-fluoro-1-(4-methoxyphenyl)-7-(2-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 70388110
(Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 46190704
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;propanoic acid
CID 174787606
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;methanesulfonic acid
CID 46190771
1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 174805970

Frequently Asked Questions

What is the IUPAC name of 1-(4-carboxyphenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
The IUPAC name of 1-(4-carboxyphenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid (CID 23878924) is 1-(4-carboxyphenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(4-carboxyphenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
The canonical SMILES for 1-(4-carboxyphenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid is O=C(O)c1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)cc1.
What is the InChIKey of 1-(4-carboxyphenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
The InChIKey is VYFIJNFIYJWILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O5/c22-16-9-14-17(10-18(16)24-7-5-23-6-8-24)25(11-15(19(14)26)21(29)30)13-3-1-12(2-4-13)20(27)28/h1-4,9-11,23H,5-8H2,(H,27,28)(H,29,30).
What are the key properties of 1-(4-carboxyphenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
1-(4-carboxyphenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid has a molecular weight of 411.39 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carboxyphenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 23878924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).