2-(4-chlorophenoxy)-1-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone

C22H22ClFN4O3 — CID 53148652

IUPAC2-(4-chlorophenoxy)-1-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCCN(Cc2nc(-c3cccc(F)c3)no2)CC1
InChIInChI=1S/C22H22ClFN4O3/c23-17-5-7-19(8-6-17)30-15-21(29)28-10-2-9-27(11-12-28)14-20-25-22(26-31-20)16-3-1-4-18(24)13-16/h1,3-8,13H,2,9-12,14-15H2
InChIKeyGBCQWXJOCVGIKI-UHFFFAOYSA-N
MW444.89 g/mol
LogP3.64
Rot. Bonds6

About 2-(4-chlorophenoxy)-1-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone

2-(4-chlorophenoxy)-1-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 53148652) has the molecular formula C22H22ClFN4O3 and a molecular weight of 444.89 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID53148652
Molecular FormulaC22H22ClFN4O3
Molecular Weight444.89 g/mol
Exact Mass444.14
IUPAC Name2-(4-chlorophenoxy)-1-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCCN(Cc2nc(-c3cccc(F)c3)no2)CC1
InChIInChI=1S/C22H22ClFN4O3/c23-17-5-7-19(8-6-17)30-15-21(29)28-10-2-9-27(11-12-28)14-20-25-22(26-31-20)16-3-1-4-18(24)13-16/h1,3-8,13H,2,9-12,14-15H2
InChIKeyGBCQWXJOCVGIKI-UHFFFAOYSA-N
XLogP3.64
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenoxy)-1-[4-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 155950338
2-(3-chloro-4-fluorophenoxy)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 55560210
3-(4-chlorophenoxy)-1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 55704457
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 37085848
7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(3-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803087
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 71821703
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 30462007
[4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 52677697
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-cyclohexylethanone
CID 53148666
1-[4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 53148685
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 55502619
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 53148682

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone (CID 53148652) is 2-(4-chlorophenoxy)-1-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone is O=C(COc1ccc(Cl)cc1)N1CCCN(Cc2nc(-c3cccc(F)c3)no2)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is GBCQWXJOCVGIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O3/c23-17-5-7-19(8-6-17)30-15-21(29)28-10-2-9-27(11-12-28)14-20-25-22(26-31-20)16-3-1-4-18(24)13-16/h1,3-8,13H,2,9-12,14-15H2.
What are the key properties of 2-(4-chlorophenoxy)-1-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 444.89 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 53148652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).