1-ethyl-6-fluoro-7-[4-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C25H24FN5O5 — CID 175113016

IUPAC1-ethyl-6-fluoro-7-[4-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nnc(-c5ccc(O)cc5)o4)CC3)cc21
InChIInChI=1S/C25H24FN5O5/c1-2-30-13-18(25(34)35)23(33)17-11-19(26)21(12-20(17)30)31-9-7-29(8-10-31)14-22-27-28-24(36-22)15-3-5-16(32)6-4-15/h3-6,11-13,32H,2,7-10,14H2,1H3,(H,34,35)
InChIKeyUHVAXLAXNMVNAY-UHFFFAOYSA-N
MW493.50 g/mol
LogP2.94
Rot. Bonds6

About 1-ethyl-6-fluoro-7-[4-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-ethyl-6-fluoro-7-[4-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 175113016) has the molecular formula C25H24FN5O5 and a molecular weight of 493.50 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-7-[4-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6-fluoro-7-[4-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID175113016
Molecular FormulaC25H24FN5O5
Molecular Weight493.50 g/mol
Exact Mass493.18
IUPAC Name1-ethyl-6-fluoro-7-[4-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nnc(-c5ccc(O)cc5)o4)CC3)cc21
InChIInChI=1S/C25H24FN5O5/c1-2-30-13-18(25(34)35)23(33)17-11-19(26)21(12-20(17)30)31-9-7-29(8-10-31)14-22-27-28-24(36-22)15-3-5-16(32)6-4-15/h3-6,11-13,32H,2,7-10,14H2,1H3,(H,34,35)
InChIKeyUHVAXLAXNMVNAY-UHFFFAOYSA-N
XLogP2.94
TPSA124.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-ethyl-6-fluoro-7-[4-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

7-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 155805376
1-ethyl-6-fluoro-7-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 142486558
1-ethyl-6-fluoro-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 70501639
1-ethyl-6-fluoro-7-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 72707279
1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 12733930
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
CID 88745389
CID 88745389
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
1-ethyl-6-fluoro-7-[4-(2-hydrazinyl-2-oxoethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 11487043
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
1-ethyl-6-fluoro-7-[4-[2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 90676811
1-ethyl-6-fluoro-7-(4-naphthalen-1-ylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 142486682

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-7-[4-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-6-fluoro-7-[4-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 175113016) is 1-ethyl-6-fluoro-7-[4-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6-fluoro-7-[4-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6-fluoro-7-[4-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nnc(-c5ccc(O)cc5)o4)CC3)cc21.
What is the InChIKey of 1-ethyl-6-fluoro-7-[4-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is UHVAXLAXNMVNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O5/c1-2-30-13-18(25(34)35)23(33)17-11-19(26)21(12-20(17)30)31-9-7-29(8-10-31)14-22-27-28-24(36-22)15-3-5-16(32)6-4-15/h3-6,11-13,32H,2,7-10,14H2,1H3,(H,34,35).
What are the key properties of 1-ethyl-6-fluoro-7-[4-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-ethyl-6-fluoro-7-[4-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 493.50 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-fluoro-7-[4-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 175113016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).