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

C17H23FN4O — CID 51075932

IUPAC3-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCCc1noc(CN2CCCN(Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C17H23FN4O/c1-2-16-19-17(23-20-16)13-22-9-3-8-21(10-11-22)12-14-4-6-15(18)7-5-14/h4-7H,2-3,8-13H2,1H3
InChIKeyLSBLCEQLXPECDY-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.48
Rot. Bonds5

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

3-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 51075932) has the molecular formula C17H23FN4O and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID51075932
Molecular FormulaC17H23FN4O
Molecular Weight318.40 g/mol
Exact Mass318.19
IUPAC Name3-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCCc1noc(CN2CCCN(Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C17H23FN4O/c1-2-16-19-17(23-20-16)13-22-9-3-8-21(10-11-22)12-14-4-6-15(18)7-5-14/h4-7H,2-3,8-13H2,1H3
InChIKeyLSBLCEQLXPECDY-UHFFFAOYSA-N
XLogP2.48
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 29001704
[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]-(4-propylphenyl)methanone
CID 134706867
(3R)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95561159
1-[(4-ethylphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 881940
5-(azepan-1-ylmethyl)-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole
CID 86916726
3-ethyl-5-[[4-[(3-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 60502187
1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981
3-benzyl-5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 35101653
3-[[4-[(4-ethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
CID 4685200
5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-3-(4-methoxyphenyl)-1,2-oxazole
CID 24617569
3-ethyl-5-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 56811286

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (CID 51075932) is 3-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is CCc1noc(CN2CCCN(Cc3ccc(F)cc3)CC2)n1.
What is the InChIKey of 3-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is LSBLCEQLXPECDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O/c1-2-16-19-17(23-20-16)13-22-9-3-8-21(10-11-22)12-14-4-6-15(18)7-5-14/h4-7H,2-3,8-13H2,1H3.
What are the key properties of 3-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
3-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 318.40 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 51075932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).