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

C21H23FN4O — CID 86879117

IUPAC2-benzyl-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole
SMILESFc1ccc(N2CCCN(Cc3nnc(Cc4ccccc4)o3)CC2)cc1
InChIInChI=1S/C21H23FN4O/c22-18-7-9-19(10-8-18)26-12-4-11-25(13-14-26)16-21-24-23-20(27-21)15-17-5-2-1-3-6-17/h1-3,5-10H,4,11-16H2
InChIKeyZSCVKRYTKHAVEL-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.51
Rot. Bonds5

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

2-benzyl-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 86879117) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-benzyl-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzyl-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID86879117
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name2-benzyl-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole
SMILESFc1ccc(N2CCCN(Cc3nnc(Cc4ccccc4)o3)CC2)cc1
InChIInChI=1S/C21H23FN4O/c22-18-7-9-19(10-8-18)26-12-4-11-25(13-14-26)16-21-24-23-20(27-21)15-17-5-2-1-3-6-17/h1-3,5-10H,4,11-16H2
InChIKeyZSCVKRYTKHAVEL-UHFFFAOYSA-N
XLogP3.51
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 110653301
1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 87015648
1-benzyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperazine
CID 171911015
1-(4-fluorophenyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane
CID 171388409
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
CID 87015706
2-(4-benzyl-1,4-diazepan-1-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133466273
2-benzyl-5-[[4-[(4-phenyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 86895358
5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 750957
4-(4-benzyl-1,4-diazepan-1-yl)aniline
CID 28809122
2-cyclopropyl-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 47520325
2-[4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]phenyl]ethanamine;dihydrochloride
CID 154892833
3-(4-chlorophenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 87015572

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-benzyl-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole (CID 86879117) is 2-benzyl-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzyl-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-benzyl-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole is Fc1ccc(N2CCCN(Cc3nnc(Cc4ccccc4)o3)CC2)cc1.
What is the InChIKey of 2-benzyl-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is ZSCVKRYTKHAVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c22-18-7-9-19(10-8-18)26-12-4-11-25(13-14-26)16-21-24-23-20(27-21)15-17-5-2-1-3-6-17/h1-3,5-10H,4,11-16H2.
What are the key properties of 2-benzyl-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole?
2-benzyl-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 366.44 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 86879117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).