5-(azepan-1-ylmethyl)-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole

C16H20FN3O2 — CID 86916726

IUPAC5-(azepan-1-ylmethyl)-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole
SMILESFc1ccc(OCc2noc(CN3CCCCCC3)n2)cc1
InChIInChI=1S/C16H20FN3O2/c17-13-5-7-14(8-6-13)21-12-15-18-16(22-19-15)11-20-9-3-1-2-4-10-20/h5-8H,1-4,9-12H2
InChIKeyLITLEZJVNWJWPH-UHFFFAOYSA-N
MW305.35 g/mol
LogP3.16
Rot. Bonds5

About 5-(azepan-1-ylmethyl)-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole

5-(azepan-1-ylmethyl)-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole (PubChem CID 86916726) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is 5-(azepan-1-ylmethyl)-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(azepan-1-ylmethyl)-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole
PubChem CID86916726
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Name5-(azepan-1-ylmethyl)-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole
SMILESFc1ccc(OCc2noc(CN3CCCCCC3)n2)cc1
InChIInChI=1S/C16H20FN3O2/c17-13-5-7-14(8-6-13)21-12-15-18-16(22-19-15)11-20-9-3-1-2-4-10-20/h5-8H,1-4,9-12H2
InChIKeyLITLEZJVNWJWPH-UHFFFAOYSA-N
XLogP3.16
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]ethanol
CID 111113774
3-[(4-fluorophenoxy)methyl]-5-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 87022085
5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 42095742
[1-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-phenylmethanol
CID 134043042
[4-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 42941292
(3S,4R)-1-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120760770
(3aS,6aR)-2-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680709
3-[(4-fluorophenoxy)methyl]-5-[[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 97238225
1-[(2R)-1-[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]piperidin-2-one
CID 99838329
3-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 51075932
5-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole
CID 78842488
5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 29001704

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylmethyl)-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(azepan-1-ylmethyl)-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole (CID 86916726) is 5-(azepan-1-ylmethyl)-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(azepan-1-ylmethyl)-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(azepan-1-ylmethyl)-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole is Fc1ccc(OCc2noc(CN3CCCCCC3)n2)cc1.
What is the InChIKey of 5-(azepan-1-ylmethyl)-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole?
The InChIKey is LITLEZJVNWJWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2/c17-13-5-7-14(8-6-13)21-12-15-18-16(22-19-15)11-20-9-3-1-2-4-10-20/h5-8H,1-4,9-12H2.
What are the key properties of 5-(azepan-1-ylmethyl)-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole?
5-(azepan-1-ylmethyl)-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole has a molecular weight of 305.35 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylmethyl)-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 86916726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).