(8aR)-1-benzyl-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine

C14H20N2O — CID 127023804

IUPAC(8aR)-1-benzyl-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine
SMILESc1ccc(CN2CCOC3CNCC[C@H]32)cc1
InChIInChI=1S/C14H20N2O/c1-2-4-12(5-3-1)11-16-8-9-17-14-10-15-7-6-13(14)16/h1-5,13-15H,6-11H2/t13-,14?/m1/s1
InChIKeyOLWKHFKTUXKTFC-KWCCSABGSA-N
MW232.33 g/mol
LogP1.25
Rot. Bonds2

About (8aR)-1-benzyl-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine

(8aR)-1-benzyl-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine (PubChem CID 127023804) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is (8aR)-1-benzyl-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(8aR)-1-benzyl-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine
PubChem CID127023804
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name(8aR)-1-benzyl-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine
SMILESc1ccc(CN2CCOC3CNCC[C@H]32)cc1
InChIInChI=1S/C14H20N2O/c1-2-4-12(5-3-1)11-16-8-9-17-14-10-15-7-6-13(14)16/h1-5,13-15H,6-11H2/t13-,14?/m1/s1
InChIKeyOLWKHFKTUXKTFC-KWCCSABGSA-N
XLogP1.25
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8aR)-1-benzyl-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine?
The IUPAC name of (8aR)-1-benzyl-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine (CID 127023804) is (8aR)-1-benzyl-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine.
What is the SMILES notation for (8aR)-1-benzyl-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine?
The canonical SMILES for (8aR)-1-benzyl-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine is c1ccc(CN2CCOC3CNCC[C@H]32)cc1.
What is the InChIKey of (8aR)-1-benzyl-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine?
The InChIKey is OLWKHFKTUXKTFC-KWCCSABGSA-N. The full InChI is InChI=1S/C14H20N2O/c1-2-4-12(5-3-1)11-16-8-9-17-14-10-15-7-6-13(14)16/h1-5,13-15H,6-11H2/t13-,14?/m1/s1.
What are the key properties of (8aR)-1-benzyl-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine?
(8aR)-1-benzyl-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine has a molecular weight of 232.33 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-1-benzyl-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine is sourced from PubChem (CID 127023804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).