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

C26H23ClFN3O5 — CID 141343156

IUPAC7-[4-[4-(4-chlorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C4=C(c5ccc(Cl)cc5)C(=O)OC4)CC3)cc21
InChIInChI=1S/C26H23ClFN3O5/c1-2-29-13-18(25(33)34)24(32)17-11-19(28)21(12-20(17)29)30-7-9-31(10-8-30)22-14-36-26(35)23(22)15-3-5-16(27)6-4-15/h3-6,11-13H,2,7-10,14H2,1H3,(H,33,34)
InChIKeyKBEOKJPICUDRNV-UHFFFAOYSA-N
MW511.94 g/mol
LogP3.60
Rot. Bonds5

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

7-[4-[4-(4-chlorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 141343156) has the molecular formula C26H23ClFN3O5 and a molecular weight of 511.94 g/mol. Its IUPAC name is 7-[4-[4-(4-chlorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-[4-(4-chlorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID141343156
Molecular FormulaC26H23ClFN3O5
Molecular Weight511.94 g/mol
Exact Mass511.13
IUPAC Name7-[4-[4-(4-chlorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C4=C(c5ccc(Cl)cc5)C(=O)OC4)CC3)cc21
InChIInChI=1S/C26H23ClFN3O5/c1-2-29-13-18(25(33)34)24(32)17-11-19(28)21(12-20(17)29)30-7-9-31(10-8-30)22-14-36-26(35)23(22)15-3-5-16(27)6-4-15/h3-6,11-13H,2,7-10,14H2,1H3,(H,33,34)
InChIKeyKBEOKJPICUDRNV-UHFFFAOYSA-N
XLogP3.60
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.94
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[4-[4-(4-chlorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

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
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
1-ethyl-6-fluoro-7-(4-naphthalen-1-ylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 142486682
7-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10481296
7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14795805
1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 12733930
1-ethyl-6-fluoro-7-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 142486558
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
7-[4-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 22277586
potassium;1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylic acid;hydride
CID 173371449

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(4-chlorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 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) is 7-[4-[4-(4-chlorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-[4-(4-chlorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-[4-(4-chlorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C4=C(c5ccc(Cl)cc5)C(=O)OC4)CC3)cc21.
What is the InChIKey of 7-[4-[4-(4-chlorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is KBEOKJPICUDRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O5/c1-2-29-13-18(25(33)34)24(32)17-11-19(28)21(12-20(17)29)30-7-9-31(10-8-30)22-14-36-26(35)23(22)15-3-5-16(27)6-4-15/h3-6,11-13H,2,7-10,14H2,1H3,(H,33,34).
What are the key properties of 7-[4-[4-(4-chlorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-[4-[4-(4-chlorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 511.94 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(4-chlorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 141343156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).