3-benzyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine

C15H21NO — CID 86052848

IUPAC3-benzyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine
SMILESc1ccc(CC2COC3CCCCCN23)cc1
InChIInChI=1S/C15H21NO/c1-3-7-13(8-4-1)11-14-12-17-15-9-5-2-6-10-16(14)15/h1,3-4,7-8,14-15H,2,5-6,9-12H2
InChIKeyFYMVXUBMYFIEBS-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.83
Rot. Bonds2

About 3-benzyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine

3-benzyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine (PubChem CID 86052848) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-benzyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine.

Molecular Properties

Compound Name3-benzyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine
PubChem CID86052848
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name3-benzyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine
SMILESc1ccc(CC2COC3CCCCCN23)cc1
InChIInChI=1S/C15H21NO/c1-3-7-13(8-4-1)11-14-12-17-15-9-5-2-6-10-16(14)15/h1,3-4,7-8,14-15H,2,5-6,9-12H2
InChIKeyFYMVXUBMYFIEBS-UHFFFAOYSA-N
XLogP2.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine?
The IUPAC name of 3-benzyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine (CID 86052848) is 3-benzyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine.
What is the SMILES notation for 3-benzyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine?
The canonical SMILES for 3-benzyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine is c1ccc(CC2COC3CCCCCN23)cc1.
What is the InChIKey of 3-benzyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine?
The InChIKey is FYMVXUBMYFIEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-3-7-13(8-4-1)11-14-12-17-15-9-5-2-6-10-16(14)15/h1,3-4,7-8,14-15H,2,5-6,9-12H2.
What are the key properties of 3-benzyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine?
3-benzyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine has a molecular weight of 231.34 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepine is sourced from PubChem (CID 86052848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).