(R)-9-methoxy-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one

C13H13F3N2O2 — CID 16115652

IUPAC(10bR)-9-methoxy-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESCOC1=CC2=C(C(=C1)C(F)(F)F)C(=O)N3[C@H]2CNCC3
InChIInChI=1S/C13H13F3N2O2/c1-20-7-4-8-10-6-17-2-3-18(10)12(19)11(8)9(5-7)13(14,15)16/h4-5,10,17H,2-3,6H2,1H3/t10-/m0/s1
InChIKeyJCBSTVSERURFTA-JTQLQIEISA-N
MW286.25 g/mol
LogP1.20
Rot. Bonds1

About (R)-9-methoxy-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one

(R)-9-methoxy-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one (PubChem CID 16115652) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is (10bR)-9-methoxy-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.

Molecular Properties

Compound Name(R)-9-methoxy-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
PubChem CID16115652
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name(10bR)-9-methoxy-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESCOC1=CC2=C(C(=C1)C(F)(F)F)C(=O)N3[C@H]2CNCC3
InChIInChI=1S/C13H13F3N2O2/c1-20-7-4-8-10-6-17-2-3-18(10)12(19)11(8)9(5-7)13(14,15)16/h4-5,10,17H,2-3,6H2,1H3/t10-/m0/s1
InChIKeyJCBSTVSERURFTA-JTQLQIEISA-N
XLogP1.20
TPSA41.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity402

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (R)-9-methoxy-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one with MolForge

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Related Compounds

(+/-)-7-isopropoxy-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-6(2H)-one
CID 11231392
(+/-)-1,3,4,10b-tetrahydro-7-methoxy-pyrazino[2,1-a]isoindol-6(2H)-one
CID 11290492
(R)-7-chloro-9-methoxy-1,3,4,10b-tetrahydropyrazino[2,1-a]-isoindol-6(2H)-one
CID 11346775
(+/-)-1,3,4,10b-tetrahydro-7-trifluoromethoxypyrazino[2,1-a]-isoindol-6(2H)-one
CID 11448649
(R)-9-ethoxy-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
CID 11739217
(R)-8-ethyl-7-methoxy-1,3,4,10b-tetrahydropyrazino[2,1-a]-isoindol-6(2H)-one
CID 16115517
3-(4-methoxy-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione
CID 22455964
(11aR)-10-methoxy-7-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
CID 24826957
N-tert-butyl-5-methoxy-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
CID 68770356
5-methoxy-2,3-dihydro-1H-isoindol-1-one
CID 22064719
6-Methoxy-2,3-dihydro-1H-isoindol-1-one
CID 14005623
(10bR)-9-ethyl-8-methoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
CID 16115644

Frequently Asked Questions

What is the IUPAC name of (R)-9-methoxy-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one?
The IUPAC name of (R)-9-methoxy-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one (CID 16115652) is (10bR)-9-methoxy-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.
What is the SMILES notation for (R)-9-methoxy-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one?
The canonical SMILES for (R)-9-methoxy-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one is COC1=CC2=C(C(=C1)C(F)(F)F)C(=O)N3[C@H]2CNCC3.
What is the InChIKey of (R)-9-methoxy-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one?
The InChIKey is JCBSTVSERURFTA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-20-7-4-8-10-6-17-2-3-18(10)12(19)11(8)9(5-7)13(14,15)16/h4-5,10,17H,2-3,6H2,1H3/t10-/m0/s1.
What are the key properties of (R)-9-methoxy-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one?
(R)-9-methoxy-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one has a molecular weight of 286.25 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-9-methoxy-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one is sourced from PubChem (CID 16115652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).