4-[5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol

C14H17FN4O2 — CID 136810164

IUPAC4-[5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
SMILESOc1ccc(-c2noc(CN3CCCNCC3)n2)cc1F
InChIInChI=1S/C14H17FN4O2/c15-11-8-10(2-3-12(11)20)14-17-13(21-18-14)9-19-6-1-4-16-5-7-19/h2-3,8,16,20H,1,4-7,9H2
InChIKeyGCAGCYRJADZVNV-UHFFFAOYSA-N
MW292.31 g/mol
LogP1.38
Rot. Bonds3

About 4-[5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol

4-[5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol (PubChem CID 136810164) has the molecular formula C14H17FN4O2 and a molecular weight of 292.31 g/mol. Its IUPAC name is 4-[5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol.

Molecular Properties

Compound Name4-[5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
PubChem CID136810164
Molecular FormulaC14H17FN4O2
Molecular Weight292.31 g/mol
Exact Mass292.13
IUPAC Name4-[5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
SMILESOc1ccc(-c2noc(CN3CCCNCC3)n2)cc1F
InChIInChI=1S/C14H17FN4O2/c15-11-8-10(2-3-12(11)20)14-17-13(21-18-14)9-19-6-1-4-16-5-7-19/h2-3,8,16,20H,1,4-7,9H2
InChIKeyGCAGCYRJADZVNV-UHFFFAOYSA-N
XLogP1.38
TPSA74.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-chloro-4-fluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63092587
5-(1,4-diazepan-1-ylmethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 119906013
5-(1,4-diazepan-1-ylmethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride
CID 119906393
5-(1,4-diazepan-1-ylmethyl)-3-pyrimidin-2-yl-1,2,4-oxadiazole
CID 55119290
2-fluoro-4-[5-(1-piperazin-1-ylethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 136809988
5-(1,4-diazepan-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazole
CID 43162484
3-(3-fluoro-4-methylphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 87015618
3-(3-fluoro-4-methylphenyl)-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole
CID 51081883
3-(2-bromo-3,4-difluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 107537299
7-chloro-2-[(4-chlorophenyl)methyl]-5-[5-(piperazin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]isoindol-1-ol
CID 90698419
3-(1-benzofuran-2-yl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63092011
2-fluoro-4-[5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 136810123

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol?
The IUPAC name of 4-[5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol (CID 136810164) is 4-[5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol.
What is the SMILES notation for 4-[5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol?
The canonical SMILES for 4-[5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol is Oc1ccc(-c2noc(CN3CCCNCC3)n2)cc1F.
What is the InChIKey of 4-[5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol?
The InChIKey is GCAGCYRJADZVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O2/c15-11-8-10(2-3-12(11)20)14-17-13(21-18-14)9-19-6-1-4-16-5-7-19/h2-3,8,16,20H,1,4-7,9H2.
What are the key properties of 4-[5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol?
4-[5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol has a molecular weight of 292.31 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol is sourced from PubChem (CID 136810164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).