1-[(4aR,8aS)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]propan-1-one

C12H22N2O2 — CID 124881012

IUPAC1-[(4aR,8aS)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCO[C@@H]2CN(CC)CC[C@@H]21
InChIInChI=1S/C12H22N2O2/c1-3-12(15)14-7-8-16-11-9-13(4-2)6-5-10(11)14/h10-11H,3-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyOSWJFRDHPSWKFX-WDEREUQCSA-N
MW226.32 g/mol
LogP0.72
Rot. Bonds2

About 1-[(4aR,8aS)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]propan-1-one

1-[(4aR,8aS)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]propan-1-one (PubChem CID 124881012) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-[(4aR,8aS)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4aR,8aS)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]propan-1-one
PubChem CID124881012
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-[(4aR,8aS)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCO[C@@H]2CN(CC)CC[C@@H]21
InChIInChI=1S/C12H22N2O2/c1-3-12(15)14-7-8-16-11-9-13(4-2)6-5-10(11)14/h10-11H,3-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyOSWJFRDHPSWKFX-WDEREUQCSA-N
XLogP0.72
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4aR,8aS)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]propan-1-one with MolForge

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Related Compounds

N-[2-[(4aR,8aS)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 124843676
(4aR,8aR)-1-cyclopropylsulfonyl-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine
CID 124844766
6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridine
CID 118641587
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-chloroethanone
CID 51889854
[(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(1,2-oxazol-3-yl)methanone
CID 128535857
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone
CID 56802847
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclopropyl)methanone
CID 52985742
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propan-1-imine
CID 63176498
[(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(6-methoxypyrazin-2-yl)methanone
CID 136582267
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-3-methylpiperazin-1-yl]ethanone
CID 55852997
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-(methylamino)butan-1-one;hydrochloride
CID 119742310
4-ethylmorpholine-2-carboxylate
CID 127053688

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]propan-1-one?
The IUPAC name of 1-[(4aR,8aS)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]propan-1-one (CID 124881012) is 1-[(4aR,8aS)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(4aR,8aS)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]propan-1-one?
The canonical SMILES for 1-[(4aR,8aS)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]propan-1-one is CCC(=O)N1CCO[C@@H]2CN(CC)CC[C@@H]21.
What is the InChIKey of 1-[(4aR,8aS)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]propan-1-one?
The InChIKey is OSWJFRDHPSWKFX-WDEREUQCSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-3-12(15)14-7-8-16-11-9-13(4-2)6-5-10(11)14/h10-11H,3-9H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of 1-[(4aR,8aS)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]propan-1-one?
1-[(4aR,8aS)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]propan-1-one has a molecular weight of 226.32 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]propan-1-one is sourced from PubChem (CID 124881012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).