1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

C24H26ClFN4O2 — CID 55929521

IUPAC1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCc1cc(-c2noc(CCC(=O)N3CCCN(Cc4ccc(Cl)cc4)CC3)n2)ccc1F
InChIInChI=1S/C24H26ClFN4O2/c1-17-15-19(5-8-21(17)26)24-27-22(32-28-24)9-10-23(31)30-12-2-11-29(13-14-30)16-18-3-6-20(25)7-4-18/h3-8,15H,2,9-14,16H2,1H3
InChIKeyGLHPVDQJDYZJTL-UHFFFAOYSA-N
MW456.95 g/mol
LogP4.50
Rot. Bonds6

About 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 55929521) has the molecular formula C24H26ClFN4O2 and a molecular weight of 456.95 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
PubChem CID55929521
Molecular FormulaC24H26ClFN4O2
Molecular Weight456.95 g/mol
Exact Mass456.17
IUPAC Name1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCc1cc(-c2noc(CCC(=O)N3CCCN(Cc4ccc(Cl)cc4)CC3)n2)ccc1F
InChIInChI=1S/C24H26ClFN4O2/c1-17-15-19(5-8-21(17)26)24-27-22(32-28-24)9-10-23(31)30-12-2-11-29(13-14-30)16-18-3-6-20(25)7-4-18/h3-8,15H,2,9-14,16H2,1H3
InChIKeyGLHPVDQJDYZJTL-UHFFFAOYSA-N
XLogP4.50
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylazetidin-1-yl)propan-1-one
CID 100727819
1-(4-benzyl-1,4-diazepan-1-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 43044241
1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 46471821
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 30898730
1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55923629
1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9036823
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 37085848
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 119412882
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 55929308
3-(4-methylphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 16625869
2-[(2S)-4-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholin-2-yl]acetic acid
CID 125120141
4-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid
CID 119239171

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 55929521) is 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is Cc1cc(-c2noc(CCC(=O)N3CCCN(Cc4ccc(Cl)cc4)CC3)n2)ccc1F.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The InChIKey is GLHPVDQJDYZJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O2/c1-17-15-19(5-8-21(17)26)24-27-22(32-28-24)9-10-23(31)30-12-2-11-29(13-14-30)16-18-3-6-20(25)7-4-18/h3-8,15H,2,9-14,16H2,1H3.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 456.95 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 55929521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).