(11aR)-7-bromo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid

C14H14BrF3N2O3 — CID 68690529

IUPAC(11aR)-7-bromo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2c(Br)cccc2C[C@@H]2CNCCN12
InChIInChI=1S/C12H13BrN2O.C2HF3O2/c13-10-3-1-2-8-6-9-7-14-4-5-15(9)12(16)11(8)10;3-2(4,5)1(6)7/h1-3,9,14H,4-7H2;(H,6,7)/t9-;/m1./s1
InChIKeyWCQIOQJRIFGDCJ-SBSPUUFOSA-N
MW395.18 g/mol
LogP2.05
Rot. Bonds

About (11aR)-7-bromo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid

(11aR)-7-bromo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 68690529) has the molecular formula C14H14BrF3N2O3 and a molecular weight of 395.18 g/mol. Its IUPAC name is (11aR)-7-bromo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(11aR)-7-bromo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid
PubChem CID68690529
Molecular FormulaC14H14BrF3N2O3
Molecular Weight395.18 g/mol
Exact Mass394.01
IUPAC Name(11aR)-7-bromo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2c(Br)cccc2C[C@@H]2CNCCN12
InChIInChI=1S/C12H13BrN2O.C2HF3O2/c13-10-3-1-2-8-6-9-7-14-4-5-15(9)12(16)11(8)10;3-2(4,5)1(6)7/h1-3,9,14H,4-7H2;(H,6,7)/t9-;/m1./s1
InChIKeyWCQIOQJRIFGDCJ-SBSPUUFOSA-N
XLogP2.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.18
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (11aR)-7-bromo-1,2,3,4,11,11a-hexahydropyrazino[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

Frequently Asked Questions

What is the IUPAC name of (11aR)-7-bromo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (11aR)-7-bromo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid (CID 68690529) is (11aR)-7-bromo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (11aR)-7-bromo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (11aR)-7-bromo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1c2c(Br)cccc2C[C@@H]2CNCCN12.
What is the InChIKey of (11aR)-7-bromo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is WCQIOQJRIFGDCJ-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H13BrN2O.C2HF3O2/c13-10-3-1-2-8-6-9-7-14-4-5-15(9)12(16)11(8)10;3-2(4,5)1(6)7/h1-3,9,14H,4-7H2;(H,6,7)/t9-;/m1./s1.
What are the key properties of (11aR)-7-bromo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid?
(11aR)-7-bromo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 395.18 g/mol, XLogP of 2.05, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11aR)-7-bromo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68690529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).