(11aR)-8-(trifluoromethyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one

C13H13F3N2O — CID 11176570

IUPAC(11aR)-8-(trifluoromethyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
SMILESO=C1c2cc(C(F)(F)F)ccc2C[C@@H]2CNCCN12
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)9-2-1-8-5-10-7-17-3-4-18(10)12(19)11(8)6-9/h1-2,6,10,17H,3-5,7H2/t10-/m1/s1
InChIKeyKGYOIHNXJRJXJD-SNVBAGLBSA-N
MW270.25 g/mol
LogP1.68
Rot. Bonds

About (11aR)-8-(trifluoromethyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one

(11aR)-8-(trifluoromethyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one (PubChem CID 11176570) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is (11aR)-8-(trifluoromethyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one.

Molecular Properties

Compound Name(11aR)-8-(trifluoromethyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
PubChem CID11176570
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name(11aR)-8-(trifluoromethyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
SMILESO=C1c2cc(C(F)(F)F)ccc2C[C@@H]2CNCCN12
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)9-2-1-8-5-10-7-17-3-4-18(10)12(19)11(8)6-9/h1-2,6,10,17H,3-5,7H2/t10-/m1/s1
InChIKeyKGYOIHNXJRJXJD-SNVBAGLBSA-N
XLogP1.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (11aR)-8-(trifluoromethyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one with MolForge

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Related Compounds

3,4-dihydro-5-methyl-1(2H)-isoquinolinone
CID 148140
3-Methyl-3,4-dihydroisoquinolin-1(2H)-one
CID 2826771
VU0240382
CID 51346799
N,N-Diethyl-4-[piperidin-4-ylidene-(3-trifluoromethyl-phenyl)-methyl]-benzamide
CID 10001960
(3aR,9bS)-6-(Trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5(9bH)-one hydrochloride
CID 11694999
N-ethyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25216680
N-methyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25216683
(3R)-3-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide
CID 134355432
1,2,3,8,9,9a-hexahydro-7H-benzo[de]-1,7-naphthyridin-7-one
CID 25143886
7-Methyl-1,2,3,4-tetrahydroisoquinolin-1-one
CID 15507355
1,2,3,4,4a,5-hexahydrophenanthridin-6(10bH)-one
CID 345678
1-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 15697369

Frequently Asked Questions

What is the IUPAC name of (11aR)-8-(trifluoromethyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The IUPAC name of (11aR)-8-(trifluoromethyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one (CID 11176570) is (11aR)-8-(trifluoromethyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one.
What is the SMILES notation for (11aR)-8-(trifluoromethyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The canonical SMILES for (11aR)-8-(trifluoromethyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one is O=C1c2cc(C(F)(F)F)ccc2C[C@@H]2CNCCN12.
What is the InChIKey of (11aR)-8-(trifluoromethyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The InChIKey is KGYOIHNXJRJXJD-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H13F3N2O/c14-13(15,16)9-2-1-8-5-10-7-17-3-4-18(10)12(19)11(8)6-9/h1-2,6,10,17H,3-5,7H2/t10-/m1/s1.
What are the key properties of (11aR)-8-(trifluoromethyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
(11aR)-8-(trifluoromethyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one has a molecular weight of 270.25 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11aR)-8-(trifluoromethyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one is sourced from PubChem (CID 11176570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).