3,4,5,5a,6,8,9,9a-octahydro-2H-pyrano[4,3-b][1,4]oxazepine

C8H15NO2 — CID 43608951

IUPAC3,4,5,5a,6,8,9,9a-octahydro-2H-pyrano[4,3-b][1,4]oxazepine
SMILESC1CNC2COCCC2OC1
InChIInChI=1S/C8H15NO2/c1-3-9-7-6-10-5-2-8(7)11-4-1/h7-9H,1-6H2
InChIKeyQLYSBWVFBCOJND-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.15
Rot. Bonds

About 3,4,5,5a,6,8,9,9a-octahydro-2H-pyrano[4,3-b][1,4]oxazepine

3,4,5,5a,6,8,9,9a-octahydro-2H-pyrano[4,3-b][1,4]oxazepine (PubChem CID 43608951) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 3,4,5,5a,6,8,9,9a-octahydro-2H-pyrano[4,3-b][1,4]oxazepine.

Molecular Properties

Compound Name3,4,5,5a,6,8,9,9a-octahydro-2H-pyrano[4,3-b][1,4]oxazepine
PubChem CID43608951
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name3,4,5,5a,6,8,9,9a-octahydro-2H-pyrano[4,3-b][1,4]oxazepine
SMILESC1CNC2COCCC2OC1
InChIInChI=1S/C8H15NO2/c1-3-9-7-6-10-5-2-8(7)11-4-1/h7-9H,1-6H2
InChIKeyQLYSBWVFBCOJND-UHFFFAOYSA-N
XLogP0.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,5a,6,8,9,9a-octahydro-2H-pyrano[4,3-b][1,4]oxazepine?
The IUPAC name of 3,4,5,5a,6,8,9,9a-octahydro-2H-pyrano[4,3-b][1,4]oxazepine (CID 43608951) is 3,4,5,5a,6,8,9,9a-octahydro-2H-pyrano[4,3-b][1,4]oxazepine.
What is the SMILES notation for 3,4,5,5a,6,8,9,9a-octahydro-2H-pyrano[4,3-b][1,4]oxazepine?
The canonical SMILES for 3,4,5,5a,6,8,9,9a-octahydro-2H-pyrano[4,3-b][1,4]oxazepine is C1CNC2COCCC2OC1.
What is the InChIKey of 3,4,5,5a,6,8,9,9a-octahydro-2H-pyrano[4,3-b][1,4]oxazepine?
The InChIKey is QLYSBWVFBCOJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-3-9-7-6-10-5-2-8(7)11-4-1/h7-9H,1-6H2.
What are the key properties of 3,4,5,5a,6,8,9,9a-octahydro-2H-pyrano[4,3-b][1,4]oxazepine?
3,4,5,5a,6,8,9,9a-octahydro-2H-pyrano[4,3-b][1,4]oxazepine has a molecular weight of 157.21 g/mol, XLogP of 0.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,5a,6,8,9,9a-octahydro-2H-pyrano[4,3-b][1,4]oxazepine is sourced from PubChem (CID 43608951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).