1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(4-methoxyphenyl)ethanone

C19H28N2O3 — CID 134697866

IUPAC1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(4-methoxyphenyl)ethanone
SMILESCCC[C@H]1COC[C@H]2CN(C(=O)Cc3ccc(OC)cc3)CCN12
InChIInChI=1S/C19H28N2O3/c1-3-4-16-13-24-14-17-12-20(9-10-21(16)17)19(22)11-15-5-7-18(23-2)8-6-15/h5-8,16-17H,3-4,9-14H2,1-2H3/t16-,17+/m0/s1
InChIKeyBSHPCKWFRCLFIW-DLBZAZTESA-N
MW332.44 g/mol
LogP1.95
Rot. Bonds5

About 1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(4-methoxyphenyl)ethanone

1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 134697866) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID134697866
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(4-methoxyphenyl)ethanone
SMILESCCC[C@H]1COC[C@H]2CN(C(=O)Cc3ccc(OC)cc3)CCN12
InChIInChI=1S/C19H28N2O3/c1-3-4-16-13-24-14-17-12-20(9-10-21(16)17)19(22)11-15-5-7-18(23-2)8-6-15/h5-8,16-17H,3-4,9-14H2,1-2H3/t16-,17+/m0/s1
InChIKeyBSHPCKWFRCLFIW-DLBZAZTESA-N
XLogP1.95
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(4-methoxyphenyl)ethanone with MolForge

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Related Compounds

1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-phenoxypropan-1-one
CID 134702400
1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-pyridin-4-ylpropan-1-one
CID 134696558
1-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 84579645
1-[(6R)-6-(4-methoxyphenoxy)-1,4-oxazepan-4-yl]-2-(4-methoxyphenyl)ethanone
CID 75411631
1-(3-hydroxyazetidin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 63106560
N,N-diethyl-4-[2-(4-methoxyphenyl)acetyl]piperazine-1-carboxamide
CID 110365832
1-(3,5-dimethylmorpholin-4-yl)-2-(4-methoxyphenyl)ethanone
CID 110292319
1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone
CID 163310112
1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63006760
2-(4-methoxyphenyl)-1-(4-pentylpiperazin-1-yl)ethanone
CID 113075099
1-(3-aminopyrrolidin-1-yl)-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119482626
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(4-methoxyphenyl)ethanone (CID 134697866) is 1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(4-methoxyphenyl)ethanone is CCC[C@H]1COC[C@H]2CN(C(=O)Cc3ccc(OC)cc3)CCN12.
What is the InChIKey of 1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is BSHPCKWFRCLFIW-DLBZAZTESA-N. The full InChI is InChI=1S/C19H28N2O3/c1-3-4-16-13-24-14-17-12-20(9-10-21(16)17)19(22)11-15-5-7-18(23-2)8-6-15/h5-8,16-17H,3-4,9-14H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of 1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(4-methoxyphenyl)ethanone?
1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 332.44 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 134697866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).