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

C21H22F2N4O — CID 87015618

IUPAC3-(3-fluoro-4-methylphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CN3CCCN(c4ccc(F)cc4)CC3)n2)cc1F
InChIInChI=1S/C21H22F2N4O/c1-15-3-4-16(13-19(15)23)21-24-20(28-25-21)14-26-9-2-10-27(12-11-26)18-7-5-17(22)6-8-18/h3-8,13H,2,9-12,14H2,1H3
InChIKeyMRNDONYSBPYWJR-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.04
Rot. Bonds4

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

3-(3-fluoro-4-methylphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 87015618) has the molecular formula C21H22F2N4O and a molecular weight of 384.43 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID87015618
Molecular FormulaC21H22F2N4O
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Name3-(3-fluoro-4-methylphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CN3CCCN(c4ccc(F)cc4)CC3)n2)cc1F
InChIInChI=1S/C21H22F2N4O/c1-15-3-4-16(13-19(15)23)21-24-20(28-25-21)14-26-9-2-10-27(12-11-26)18-7-5-17(22)6-8-18/h3-8,13H,2,9-12,14H2,1H3
InChIKeyMRNDONYSBPYWJR-UHFFFAOYSA-N
XLogP4.04
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-(3-fluoro-4-methylphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55510874
3-(4-ethoxyphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 87015623
3-(3-fluoro-4-methylphenyl)-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole
CID 51081883
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
1-(azepan-1-yl)-2-[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 55511207
[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 134007172
5-[[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 86895269
3-(4-fluorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 30728444
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]propanamide
CID 55960365
[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methanone
CID 43930403

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (CID 87015618) is 3-(3-fluoro-4-methylphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is Cc1ccc(-c2noc(CN3CCCN(c4ccc(F)cc4)CC3)n2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is MRNDONYSBPYWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O/c1-15-3-4-16(13-19(15)23)21-24-20(28-25-21)14-26-9-2-10-27(12-11-26)18-7-5-17(22)6-8-18/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of 3-(3-fluoro-4-methylphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
3-(3-fluoro-4-methylphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 384.43 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 87015618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).