[(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

C18H23F3N2O2 — CID 134703969

IUPAC[(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
SMILESCCC[C@H]1COC[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CCN12
InChIInChI=1S/C18H23F3N2O2/c1-2-3-15-11-25-12-16-10-22(8-9-23(15)16)17(24)13-4-6-14(7-5-13)18(19,20)21/h4-7,15-16H,2-3,8-12H2,1H3/t15-,16+/m0/s1
InChIKeyKBURWPBIKCEFKR-JKSUJKDBSA-N
MW356.39 g/mol
LogP3.03
Rot. Bonds3

About [(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

[(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 (PubChem CID 134703969) has the molecular formula C18H23F3N2O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134703969
Molecular FormulaC18H23F3N2O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Name[(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
SMILESCCC[C@H]1COC[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CCN12
InChIInChI=1S/C18H23F3N2O2/c1-2-3-15-11-25-12-16-10-22(8-9-23(15)16)17(24)13-4-6-14(7-5-13)18(19,20)21/h4-7,15-16H,2-3,8-12H2,1H3/t15-,16+/m0/s1
InChIKeyKBURWPBIKCEFKR-JKSUJKDBSA-N
XLogP3.03
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(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 with MolForge

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Related Compounds

[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 134710494
[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(1,3-benzothiazol-5-yl)methanone
CID 134706093
4-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6-methyl-1H-pyridin-2-one
CID 155919043
[(2S)-2-methylmorpholin-4-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 51710382
[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone
CID 134702252
1-[4-[1-[4-(trifluoromethyl)benzoyl]azetidin-3-yl]piperazin-1-yl]ethanone
CID 84582681
(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
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
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
(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 2422199
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
[(4S,9aR)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 155504139

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC[C@H]1COC[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CCN12.
What is the InChIKey of [(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?
The InChIKey is KBURWPBIKCEFKR-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H23F3N2O2/c1-2-3-15-11-25-12-16-10-22(8-9-23(15)16)17(24)13-4-6-14(7-5-13)18(19,20)21/h4-7,15-16H,2-3,8-12H2,1H3/t15-,16+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 356.39 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134703969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).