3-(4-ethoxyphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole

C22H25FN4O2 — CID 87015623

IUPAC3-(4-ethoxyphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2noc(CN3CCCN(c4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C22H25FN4O2/c1-2-28-20-10-4-17(5-11-20)22-24-21(29-25-22)16-26-12-3-13-27(15-14-26)19-8-6-18(23)7-9-19/h4-11H,2-3,12-16H2,1H3
InChIKeyYEZBMDRXCHLAGN-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.99
Rot. Bonds6

About 3-(4-ethoxyphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole

3-(4-ethoxyphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 87015623) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID87015623
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name3-(4-ethoxyphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2noc(CN3CCCN(c4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C22H25FN4O2/c1-2-28-20-10-4-17(5-11-20)22-24-21(29-25-22)16-26-12-3-13-27(15-14-26)19-8-6-18(23)7-9-19/h4-11H,2-3,12-16H2,1H3
InChIKeyYEZBMDRXCHLAGN-UHFFFAOYSA-N
XLogP3.99
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-ethoxyphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(4-chlorophenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 87015572
3-(4-ethoxyphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 46573079
3-(3-fluoro-4-methylphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 87015618
5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 750957
3-(5-bromothiophen-2-yl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 86951882
[4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 55571906
1-[4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 55572686
1-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]ethanamine
CID 119920805
3-(4-ethoxyphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55571690
[4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-phenylmethanone
CID 46572988
5-[(4-fluorophenyl)methyl]-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
CID 50769641
3-(4-methylsulfanylphenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 46859002

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-ethoxyphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (CID 87015623) is 3-(4-ethoxyphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-ethoxyphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-ethoxyphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is CCOc1ccc(-c2noc(CN3CCCN(c4ccc(F)cc4)CC3)n2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is YEZBMDRXCHLAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-2-28-20-10-4-17(5-11-20)22-24-21(29-25-22)16-26-12-3-13-27(15-14-26)19-8-6-18(23)7-9-19/h4-11H,2-3,12-16H2,1H3.
What are the key properties of 3-(4-ethoxyphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
3-(4-ethoxyphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 396.47 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 87015623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).