1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3,4-dihydroisochromen-1-one

C16H22N2O3 — CID 144537986

IUPAC1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3,4-dihydroisochromen-1-one
SMILESC1CN2CCOCC2CN1.O=C1OCCc2ccccc21
InChIInChI=1S/C9H8O2.C7H14N2O/c10-9-8-4-2-1-3-7(8)5-6-11-9;1-2-9-3-4-10-6-7(9)5-8-1/h1-4H,5-6H2;7-8H,1-6H2
InChIKeyVJBSILKOVQMPRR-UHFFFAOYSA-N
MW290.36 g/mol
LogP0.69
Rot. Bonds

About 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3,4-dihydroisochromen-1-one

1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3,4-dihydroisochromen-1-one (PubChem CID 144537986) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3,4-dihydroisochromen-1-one
PubChem CID144537986
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3,4-dihydroisochromen-1-one
SMILESC1CN2CCOCC2CN1.O=C1OCCc2ccccc21
InChIInChI=1S/C9H8O2.C7H14N2O/c10-9-8-4-2-1-3-7(8)5-6-11-9;1-2-9-3-4-10-6-7(9)5-8-1/h1-4H,5-6H2;7-8H,1-6H2
InChIKeyVJBSILKOVQMPRR-UHFFFAOYSA-N
XLogP0.69
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3,4-dihydroisochromen-1-one with MolForge

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Related Compounds

6-[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3,4-dihydroisochromen-1-one;ethane;propane
CID 144685358
3-morpholin-4-yl-3,4-dihydro-2H-isoquinolin-1-one
CID 167326828
2,4,4a,5,6,7-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine
CID 84672460
1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine
CID 18520561
1-(2,3-dihydro-1H-inden-2-yl)piperazine
CID 22648168
1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azaspiro[3.3]heptane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene
CID 161377075
1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;hydrochloride
CID 18520560
6-[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one;dihydrochloride
CID 90284015
(3R)-6-[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one;dihydrochloride
CID 90286070
(3S)-6-[(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one;methane
CID 159598822
(3S)-6-[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one;dihydrochloride
CID 90284014
1-(2,3-dihydro-1H-inden-2-yl)piperazine;dihydrochloride
CID 50944348

Frequently Asked Questions

What is the IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3,4-dihydroisochromen-1-one?
The IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3,4-dihydroisochromen-1-one (CID 144537986) is 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3,4-dihydroisochromen-1-one.
What is the SMILES notation for 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3,4-dihydroisochromen-1-one?
The canonical SMILES for 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3,4-dihydroisochromen-1-one is C1CN2CCOCC2CN1.O=C1OCCc2ccccc21.
What is the InChIKey of 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3,4-dihydroisochromen-1-one?
The InChIKey is VJBSILKOVQMPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2.C7H14N2O/c10-9-8-4-2-1-3-7(8)5-6-11-9;1-2-9-3-4-10-6-7(9)5-8-1/h1-4H,5-6H2;7-8H,1-6H2.
What are the key properties of 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3,4-dihydroisochromen-1-one?
1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3,4-dihydroisochromen-1-one has a molecular weight of 290.36 g/mol, XLogP of 0.69, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3,4-dihydroisochromen-1-one is sourced from PubChem (CID 144537986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).