7-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a]azepine

C13H25NO — CID 168880333

IUPAC7-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a]azepine
SMILESCC(C)(C)C1CCCC2COCCN2C1
InChIInChI=1S/C13H25NO/c1-13(2,3)11-5-4-6-12-10-15-8-7-14(12)9-11/h11-12H,4-10H2,1-3H3
InChIKeyGWEWTMIRAAVRBQ-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.53
Rot. Bonds

About 7-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a]azepine

7-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a]azepine (PubChem CID 168880333) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 7-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a]azepine.

Molecular Properties

Compound Name7-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a]azepine
PubChem CID168880333
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name7-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a]azepine
SMILESCC(C)(C)C1CCCC2COCCN2C1
InChIInChI=1S/C13H25NO/c1-13(2,3)11-5-4-6-12-10-15-8-7-14(12)9-11/h11-12H,4-10H2,1-3H3
InChIKeyGWEWTMIRAAVRBQ-UHFFFAOYSA-N
XLogP2.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a]azepine?
The IUPAC name of 7-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a]azepine (CID 168880333) is 7-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a]azepine.
What is the SMILES notation for 7-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a]azepine?
The canonical SMILES for 7-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a]azepine is CC(C)(C)C1CCCC2COCCN2C1.
What is the InChIKey of 7-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a]azepine?
The InChIKey is GWEWTMIRAAVRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-13(2,3)11-5-4-6-12-10-15-8-7-14(12)9-11/h11-12H,4-10H2,1-3H3.
What are the key properties of 7-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a]azepine?
7-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a]azepine has a molecular weight of 211.35 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a]azepine is sourced from PubChem (CID 168880333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).