5-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-b]azepine

C11H22N2O — CID 174260679

IUPAC5-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-b]azepine
SMILESCC(C)N1CCCCC2OCCNC21
InChIInChI=1S/C11H22N2O/c1-9(2)13-7-4-3-5-10-11(13)12-6-8-14-10/h9-12H,3-8H2,1-2H3
InChIKeyBQHXMXAMWJJETB-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.20
Rot. Bonds1

About 5-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-b]azepine

5-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-b]azepine (PubChem CID 174260679) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 5-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-b]azepine.

Molecular Properties

Compound Name5-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-b]azepine
PubChem CID174260679
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name5-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-b]azepine
SMILESCC(C)N1CCCCC2OCCNC21
InChIInChI=1S/C11H22N2O/c1-9(2)13-7-4-3-5-10-11(13)12-6-8-14-10/h9-12H,3-8H2,1-2H3
InChIKeyBQHXMXAMWJJETB-UHFFFAOYSA-N
XLogP1.20
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-b]azepine?
The IUPAC name of 5-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-b]azepine (CID 174260679) is 5-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-b]azepine.
What is the SMILES notation for 5-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-b]azepine?
The canonical SMILES for 5-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-b]azepine is CC(C)N1CCCCC2OCCNC21.
What is the InChIKey of 5-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-b]azepine?
The InChIKey is BQHXMXAMWJJETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-9(2)13-7-4-3-5-10-11(13)12-6-8-14-10/h9-12H,3-8H2,1-2H3.
What are the key properties of 5-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-b]azepine?
5-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-b]azepine has a molecular weight of 198.31 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-b]azepine is sourced from PubChem (CID 174260679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).