3-benzyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,4-diazepane

C18H26N2O — CID 80725354

IUPAC3-benzyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,4-diazepane
SMILESc1ccc(CC2CN(C3CC4CCC3O4)CCCN2)cc1
InChIInChI=1S/C18H26N2O/c1-2-5-14(6-3-1)11-15-13-20(10-4-9-19-15)17-12-16-7-8-18(17)21-16/h1-3,5-6,15-19H,4,7-13H2
InChIKeyWEZHSNNWEAANEB-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.21
Rot. Bonds3

About 3-benzyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,4-diazepane

3-benzyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,4-diazepane (PubChem CID 80725354) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 3-benzyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name3-benzyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,4-diazepane
PubChem CID80725354
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name3-benzyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,4-diazepane
SMILESc1ccc(CC2CN(C3CC4CCC3O4)CCCN2)cc1
InChIInChI=1S/C18H26N2O/c1-2-5-14(6-3-1)11-15-13-20(10-4-9-19-15)17-12-16-7-8-18(17)21-16/h1-3,5-6,15-19H,4,7-13H2
InChIKeyWEZHSNNWEAANEB-UHFFFAOYSA-N
XLogP2.21
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,4-diazepane?
The IUPAC name of 3-benzyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,4-diazepane (CID 80725354) is 3-benzyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,4-diazepane.
What is the SMILES notation for 3-benzyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,4-diazepane?
The canonical SMILES for 3-benzyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,4-diazepane is c1ccc(CC2CN(C3CC4CCC3O4)CCCN2)cc1.
What is the InChIKey of 3-benzyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,4-diazepane?
The InChIKey is WEZHSNNWEAANEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-2-5-14(6-3-1)11-15-13-20(10-4-9-19-15)17-12-16-7-8-18(17)21-16/h1-3,5-6,15-19H,4,7-13H2.
What are the key properties of 3-benzyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,4-diazepane?
3-benzyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,4-diazepane has a molecular weight of 286.42 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,4-diazepane is sourced from PubChem (CID 80725354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).