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

C19H28N2O3 — CID 134702400

IUPAC1-[(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
SMILESCCC[C@H]1COC[C@H]2CN(C(=O)CCOc3ccccc3)CCN12
InChIInChI=1S/C19H28N2O3/c1-2-6-16-14-23-15-17-13-20(10-11-21(16)17)19(22)9-12-24-18-7-4-3-5-8-18/h3-5,7-8,16-17H,2,6,9-15H2,1H3/t16-,17+/m0/s1
InChIKeyJJCBMGQAPPRVBY-DLBZAZTESA-N
MW332.44 g/mol
LogP2.17
Rot. Bonds6

About 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

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 (PubChem CID 134702400) 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]-3-phenoxypropan-1-one.

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]-3-phenoxypropan-1-one
PubChem CID134702400
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]-3-phenoxypropan-1-one
SMILESCCC[C@H]1COC[C@H]2CN(C(=O)CCOc3ccccc3)CCN12
InChIInChI=1S/C19H28N2O3/c1-2-6-16-14-23-15-17-13-20(10-11-21(16)17)19(22)9-12-24-18-7-4-3-5-8-18/h3-5,7-8,16-17H,2,6,9-15H2,1H3/t16-,17+/m0/s1
InChIKeyJJCBMGQAPPRVBY-DLBZAZTESA-N
XLogP2.17
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.17
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]-3-phenoxypropan-1-one 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]-2-(4-methoxyphenyl)ethanone
CID 134697866
3-phenoxy-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 110817115
1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-3-phenoxypropan-1-one
CID 124831614
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
1-(4-amino-3-ethylpiperidin-1-yl)-3-phenoxypropan-1-one
CID 81458301
1-[3-(diethylamino)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 110441101
1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 66291437
(9aR)-8-methyl-2-(3-phenoxypropanoyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95123237
N-[1-(3-phenoxypropanoyl)piperidin-4-yl]butanamide
CID 110820896
1-[(3R)-3-aminopyrrolidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119410911
methyl 1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylate
CID 84581076
1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 156603880

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]-3-phenoxypropan-1-one?
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]-3-phenoxypropan-1-one (CID 134702400) is 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.
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]-3-phenoxypropan-1-one?
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]-3-phenoxypropan-1-one is CCC[C@H]1COC[C@H]2CN(C(=O)CCOc3ccccc3)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]-3-phenoxypropan-1-one?
The InChIKey is JJCBMGQAPPRVBY-DLBZAZTESA-N. The full InChI is InChI=1S/C19H28N2O3/c1-2-6-16-14-23-15-17-13-20(10-11-21(16)17)19(22)9-12-24-18-7-4-3-5-8-18/h3-5,7-8,16-17H,2,6,9-15H2,1H3/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]-3-phenoxypropan-1-one?
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 has a molecular weight of 332.44 g/mol, XLogP of 2.17, 6 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]-3-phenoxypropan-1-one is sourced from PubChem (CID 134702400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).