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

C18H25ClN2O3 — CID 134704984

IUPAC1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(2-chlorophenoxy)ethanone
SMILESCCC[C@H]1COC[C@H]2CN(C(=O)COc3ccccc3Cl)CCN12
InChIInChI=1S/C18H25ClN2O3/c1-2-5-14-11-23-12-15-10-20(8-9-21(14)15)18(22)13-24-17-7-4-3-6-16(17)19/h3-4,6-7,14-15H,2,5,8-13H2,1H3/t14-,15+/m0/s1
InChIKeyOBQOVGZCLWLESS-LSDHHAIUSA-N
MW352.86 g/mol
LogP2.43
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-(2-chlorophenoxy)ethanone

1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(2-chlorophenoxy)ethanone (PubChem CID 134704984) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 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-(2-chlorophenoxy)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-(2-chlorophenoxy)ethanone
PubChem CID134704984
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(2-chlorophenoxy)ethanone
SMILESCCC[C@H]1COC[C@H]2CN(C(=O)COc3ccccc3Cl)CCN12
InChIInChI=1S/C18H25ClN2O3/c1-2-5-14-11-23-12-15-10-20(8-9-21(14)15)18(22)13-24-17-7-4-3-6-16(17)19/h3-4,6-7,14-15H,2,5,8-13H2,1H3/t14-,15+/m0/s1
InChIKeyOBQOVGZCLWLESS-LSDHHAIUSA-N
XLogP2.43
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 52.43
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-(2-chlorophenoxy)ethanone with MolForge

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Related Compounds

(4S,9aR)-N-(2-chlorophenyl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide
CID 155493430
2-(2-chlorophenoxy)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 973581
2-(2-chlorophenoxy)-1-morpholin-4-ylethanone
CID 905479
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
2-(2-chlorophenoxy)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43390712
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-chlorophenoxy)ethanone;hydrochloride
CID 119518980
1-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110366169
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2-chlorophenoxy)ethanone
CID 39712498
[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134703969
1-(4-butylsulfonylpiperazin-1-yl)-2-(2-chlorophenoxy)ethanone
CID 110366193
N-[1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl]propane-1-sulfonamide
CID 34355028
2-(2-chlorophenoxy)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone
CID 110108168

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-(2-chlorophenoxy)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-(2-chlorophenoxy)ethanone (CID 134704984) is 1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(2-chlorophenoxy)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-(2-chlorophenoxy)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-(2-chlorophenoxy)ethanone is CCC[C@H]1COC[C@H]2CN(C(=O)COc3ccccc3Cl)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-(2-chlorophenoxy)ethanone?
The InChIKey is OBQOVGZCLWLESS-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-2-5-14-11-23-12-15-10-20(8-9-21(14)15)18(22)13-24-17-7-4-3-6-16(17)19/h3-4,6-7,14-15H,2,5,8-13H2,1H3/t14-,15+/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-(2-chlorophenoxy)ethanone?
1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(2-chlorophenoxy)ethanone has a molecular weight of 352.86 g/mol, XLogP of 2.43, 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-(2-chlorophenoxy)ethanone is sourced from PubChem (CID 134704984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).