6-fluoro-1-(4-fluorophenyl)-7-[4-[4-(3-fluorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C30H22F3N3O5 — CID 141343138

IUPAC6-fluoro-1-(4-fluorophenyl)-7-[4-[4-(3-fluorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C1OCC(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3)CC2)=C1c1cccc(F)c1
InChIInChI=1S/C30H22F3N3O5/c31-18-4-6-20(7-5-18)36-15-22(29(38)39)28(37)21-13-23(33)25(14-24(21)36)34-8-10-35(11-9-34)26-16-41-30(40)27(26)17-2-1-3-19(32)12-17/h1-7,12-15H,8-11,16H2,(H,38,39)
InChIKeyCZTKRPIDYHBQDW-UHFFFAOYSA-N
MW561.52 g/mol
LogP4.20
Rot. Bonds5

About 6-fluoro-1-(4-fluorophenyl)-7-[4-[4-(3-fluorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

6-fluoro-1-(4-fluorophenyl)-7-[4-[4-(3-fluorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 141343138) has the molecular formula C30H22F3N3O5 and a molecular weight of 561.52 g/mol. Its IUPAC name is 6-fluoro-1-(4-fluorophenyl)-7-[4-[4-(3-fluorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1-(4-fluorophenyl)-7-[4-[4-(3-fluorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID141343138
Molecular FormulaC30H22F3N3O5
Molecular Weight561.52 g/mol
Exact Mass561.15
IUPAC Name6-fluoro-1-(4-fluorophenyl)-7-[4-[4-(3-fluorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C1OCC(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3)CC2)=C1c1cccc(F)c1
InChIInChI=1S/C30H22F3N3O5/c31-18-4-6-20(7-5-18)36-15-22(29(38)39)28(37)21-13-23(33)25(14-24(21)36)34-8-10-35(11-9-34)26-16-41-30(40)27(26)17-2-1-3-19(32)12-17/h1-7,12-15H,8-11,16H2,(H,38,39)
InChIKeyCZTKRPIDYHBQDW-UHFFFAOYSA-N
XLogP4.20
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.52
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[4-[4-(3,5-dichlorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 141343162
7-[4-[4-(4-chlorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 141343156
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-(4-carboxyphenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 23878924
1-cyclopropyl-6-fluoro-7-[4-[4-(2-hydroxyphenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 141343153
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)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 10715814
7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 14014825
6-fluoro-1-(2-fluoro-4-piperazin-1-ylphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 15712696
7-[3-(benzylideneamino)pyrrolidin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 14230010
6-fluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 67695455

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-(4-fluorophenyl)-7-[4-[4-(3-fluorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-1-(4-fluorophenyl)-7-[4-[4-(3-fluorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 141343138) is 6-fluoro-1-(4-fluorophenyl)-7-[4-[4-(3-fluorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-1-(4-fluorophenyl)-7-[4-[4-(3-fluorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-1-(4-fluorophenyl)-7-[4-[4-(3-fluorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is O=C1OCC(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3)CC2)=C1c1cccc(F)c1.
What is the InChIKey of 6-fluoro-1-(4-fluorophenyl)-7-[4-[4-(3-fluorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is CZTKRPIDYHBQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N3O5/c31-18-4-6-20(7-5-18)36-15-22(29(38)39)28(37)21-13-23(33)25(14-24(21)36)34-8-10-35(11-9-34)26-16-41-30(40)27(26)17-2-1-3-19(32)12-17/h1-7,12-15H,8-11,16H2,(H,38,39).
What are the key properties of 6-fluoro-1-(4-fluorophenyl)-7-[4-[4-(3-fluorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
6-fluoro-1-(4-fluorophenyl)-7-[4-[4-(3-fluorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 561.52 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-(4-fluorophenyl)-7-[4-[4-(3-fluorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 141343138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).