4-(azetidin-3-yl)-1,4-oxazepane

C8H16N2O — CID 45088467

IUPAC4-(azetidin-3-yl)-1,4-oxazepane
SMILESC1COCCN(C2CNC2)C1
InChIInChI=1S/C8H16N2O/c1-2-10(3-5-11-4-1)8-6-9-7-8/h8-9H,1-7H2
InChIKeyDYIJBWJWQJAHRH-UHFFFAOYSA-N
MW156.23 g/mol
LogP-0.32
Rot. Bonds1

About 4-(azetidin-3-yl)-1,4-oxazepane

4-(azetidin-3-yl)-1,4-oxazepane (PubChem CID 45088467) has the molecular formula C8H16N2O and a molecular weight of 156.23 g/mol. Its IUPAC name is 4-(azetidin-3-yl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(azetidin-3-yl)-1,4-oxazepane
PubChem CID45088467
Molecular FormulaC8H16N2O
Molecular Weight156.23 g/mol
Exact Mass156.13
IUPAC Name4-(azetidin-3-yl)-1,4-oxazepane
SMILESC1COCCN(C2CNC2)C1
InChIInChI=1S/C8H16N2O/c1-2-10(3-5-11-4-1)8-6-9-7-8/h8-9H,1-7H2
InChIKeyDYIJBWJWQJAHRH-UHFFFAOYSA-N
XLogP-0.32
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-yl)-1,4-oxazepane?
The IUPAC name of 4-(azetidin-3-yl)-1,4-oxazepane (CID 45088467) is 4-(azetidin-3-yl)-1,4-oxazepane.
What is the SMILES notation for 4-(azetidin-3-yl)-1,4-oxazepane?
The canonical SMILES for 4-(azetidin-3-yl)-1,4-oxazepane is C1COCCN(C2CNC2)C1.
What is the InChIKey of 4-(azetidin-3-yl)-1,4-oxazepane?
The InChIKey is DYIJBWJWQJAHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O/c1-2-10(3-5-11-4-1)8-6-9-7-8/h8-9H,1-7H2.
What are the key properties of 4-(azetidin-3-yl)-1,4-oxazepane?
4-(azetidin-3-yl)-1,4-oxazepane has a molecular weight of 156.23 g/mol, XLogP of -0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-yl)-1,4-oxazepane is sourced from PubChem (CID 45088467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).