2-(azepan-1-ylmethyl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole

C13H16BrN3O2 — CID 32715956

IUPAC2-(azepan-1-ylmethyl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole
SMILESBrc1ccc(-c2nnc(CN3CCCCCC3)o2)o1
InChIInChI=1S/C13H16BrN3O2/c14-11-6-5-10(18-11)13-16-15-12(19-13)9-17-7-3-1-2-4-8-17/h5-6H,1-4,7-9H2
InChIKeyJFLPZKTTXHZUQF-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.47
Rot. Bonds3

About 2-(azepan-1-ylmethyl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole

2-(azepan-1-ylmethyl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole (PubChem CID 32715956) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole
PubChem CID32715956
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name2-(azepan-1-ylmethyl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole
SMILESBrc1ccc(-c2nnc(CN3CCCCCC3)o2)o1
InChIInChI=1S/C13H16BrN3O2/c14-11-6-5-10(18-11)13-16-15-12(19-13)9-17-7-3-1-2-4-8-17/h5-6H,1-4,7-9H2
InChIKeyJFLPZKTTXHZUQF-UHFFFAOYSA-N
XLogP3.47
TPSA55.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(azepan-1-ylmethyl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole (CID 32715956) is 2-(azepan-1-ylmethyl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(azepan-1-ylmethyl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole is Brc1ccc(-c2nnc(CN3CCCCCC3)o2)o1.
What is the InChIKey of 2-(azepan-1-ylmethyl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole?
The InChIKey is JFLPZKTTXHZUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c14-11-6-5-10(18-11)13-16-15-12(19-13)9-17-7-3-1-2-4-8-17/h5-6H,1-4,7-9H2.
What are the key properties of 2-(azepan-1-ylmethyl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole?
2-(azepan-1-ylmethyl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole has a molecular weight of 326.19 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 32715956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).