(11aR)-2-benzyl-10-(trifluoromethyl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid

C22H20F6N2O3 — CID 87540884

IUPAC(11aR)-2-benzyl-10-(trifluoromethyl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2cccc(C(F)(F)F)c2C[C@@H]2CN(Cc3ccccc3)CCN12
InChIInChI=1S/C20H19F3N2O.C2HF3O2/c21-20(22,23)18-8-4-7-16-17(18)11-15-13-24(9-10-25(15)19(16)26)12-14-5-2-1-3-6-14;3-2(4,5)1(6)7/h1-8,15H,9-13H2;(H,6,7)/t15-;/m1./s1
InChIKeyNSDREIPRWAZPEQ-XFULWGLBSA-N
MW474.40 g/mol
LogP4.22
Rot. Bonds2

About (11aR)-2-benzyl-10-(trifluoromethyl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid

(11aR)-2-benzyl-10-(trifluoromethyl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 87540884) has the molecular formula C22H20F6N2O3 and a molecular weight of 474.40 g/mol. Its IUPAC name is (11aR)-2-benzyl-10-(trifluoromethyl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(11aR)-2-benzyl-10-(trifluoromethyl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid
PubChem CID87540884
Molecular FormulaC22H20F6N2O3
Molecular Weight474.40 g/mol
Exact Mass474.14
IUPAC Name(11aR)-2-benzyl-10-(trifluoromethyl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2cccc(C(F)(F)F)c2C[C@@H]2CN(Cc3ccccc3)CCN12
InChIInChI=1S/C20H19F3N2O.C2HF3O2/c21-20(22,23)18-8-4-7-16-17(18)11-15-13-24(9-10-25(15)19(16)26)12-14-5-2-1-3-6-14;3-2(4,5)1(6)7/h1-8,15H,9-13H2;(H,6,7)/t15-;/m1./s1
InChIKeyNSDREIPRWAZPEQ-XFULWGLBSA-N
XLogP4.22
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (11aR)-2-benzyl-10-(trifluoromethyl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-benzhydrylidene-2-benzyl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-6-one
CID 11742203
(11aR)-2-benzyl-7-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one
CID 11396440
2-benzyl-7-bromo-10-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one
CID 68690023
2-benzyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 10492024
(4aR)-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid
CID 68803609
(4-benzylpiperazin-1-yl)-(3,4-dihydro-2H-chromen-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 154885137
1-[(4-chlorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 126476503
1-(3-benzyl-3,6-diazabicyclo[3.2.1]octan-6-yl)-2,2,2-trifluoroethanone
CID 86047951
8-[[2-(4-chlorophenyl)phenyl]methyl]-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67155039
1,4-dibenzylpiperazine-2-carboxamide
CID 11392722
2-benzyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-one
CID 15665472
2-(1-benzylpiperidin-4-yl)-3,4-dihydroisoquinolin-1-one
CID 21430540

Frequently Asked Questions

What is the IUPAC name of (11aR)-2-benzyl-10-(trifluoromethyl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (11aR)-2-benzyl-10-(trifluoromethyl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid (CID 87540884) is (11aR)-2-benzyl-10-(trifluoromethyl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (11aR)-2-benzyl-10-(trifluoromethyl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (11aR)-2-benzyl-10-(trifluoromethyl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1c2cccc(C(F)(F)F)c2C[C@@H]2CN(Cc3ccccc3)CCN12.
What is the InChIKey of (11aR)-2-benzyl-10-(trifluoromethyl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is NSDREIPRWAZPEQ-XFULWGLBSA-N. The full InChI is InChI=1S/C20H19F3N2O.C2HF3O2/c21-20(22,23)18-8-4-7-16-17(18)11-15-13-24(9-10-25(15)19(16)26)12-14-5-2-1-3-6-14;3-2(4,5)1(6)7/h1-8,15H,9-13H2;(H,6,7)/t15-;/m1./s1.
What are the key properties of (11aR)-2-benzyl-10-(trifluoromethyl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid?
(11aR)-2-benzyl-10-(trifluoromethyl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 474.40 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11aR)-2-benzyl-10-(trifluoromethyl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87540884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).