(4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;hydrochloride

C8H15ClN2O2 — CID 126969598

IUPAC(4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;hydrochloride
SMILESCN1C(=O)CO[C@H]2CNCC[C@H]21.Cl
InChIInChI=1S/C8H14N2O2.ClH/c1-10-6-2-3-9-4-7(6)12-5-8(10)11;/h6-7,9H,2-5H2,1H3;1H/t6-,7+;/m1./s1
InChIKeyVSEODBDETOYLOK-HHQFNNIRSA-N
MW206.67 g/mol
LogP-0.37
Rot. Bonds

About (4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;hydrochloride

(4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;hydrochloride (PubChem CID 126969598) has the molecular formula C8H15ClN2O2 and a molecular weight of 206.67 g/mol. Its IUPAC name is (4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;hydrochloride.

Molecular Properties

Compound Name(4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;hydrochloride
PubChem CID126969598
Molecular FormulaC8H15ClN2O2
Molecular Weight206.67 g/mol
Exact Mass206.08
IUPAC Name(4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;hydrochloride
SMILESCN1C(=O)CO[C@H]2CNCC[C@H]21.Cl
InChIInChI=1S/C8H14N2O2.ClH/c1-10-6-2-3-9-4-7(6)12-5-8(10)11;/h6-7,9H,2-5H2,1H3;1H/t6-,7+;/m1./s1
InChIKeyVSEODBDETOYLOK-HHQFNNIRSA-N
XLogP-0.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.67
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;hydrochloride?
The IUPAC name of (4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;hydrochloride (CID 126969598) is (4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;hydrochloride.
What is the SMILES notation for (4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;hydrochloride?
The canonical SMILES for (4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;hydrochloride is CN1C(=O)CO[C@H]2CNCC[C@H]21.Cl.
What is the InChIKey of (4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;hydrochloride?
The InChIKey is VSEODBDETOYLOK-HHQFNNIRSA-N. The full InChI is InChI=1S/C8H14N2O2.ClH/c1-10-6-2-3-9-4-7(6)12-5-8(10)11;/h6-7,9H,2-5H2,1H3;1H/t6-,7+;/m1./s1.
What are the key properties of (4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;hydrochloride?
(4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;hydrochloride has a molecular weight of 206.67 g/mol, XLogP of -0.37, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;hydrochloride is sourced from PubChem (CID 126969598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).