10-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid

C15H17F3N2O4 — CID 71071966

IUPAC10-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid
SMILESCOc1cccc2c1CC1CNCCN1C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16N2O2.C2HF3O2/c1-17-12-4-2-3-10-11(12)7-9-8-14-5-6-15(9)13(10)16;3-2(4,5)1(6)7/h2-4,9,14H,5-8H2,1H3;(H,6,7)
InChIKeyPVEXURYGPUXFOX-UHFFFAOYSA-N
MW346.31 g/mol
LogP1.30
Rot. Bonds1

About 10-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid

10-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 71071966) has the molecular formula C15H17F3N2O4 and a molecular weight of 346.31 g/mol. Its IUPAC name is 10-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name10-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid
PubChem CID71071966
Molecular FormulaC15H17F3N2O4
Molecular Weight346.31 g/mol
Exact Mass346.11
IUPAC Name10-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid
SMILESCOc1cccc2c1CC1CNCCN1C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16N2O2.C2HF3O2/c1-17-12-4-2-3-10-11(12)7-9-8-14-5-6-15(9)13(10)16;3-2(4,5)1(6)7/h2-4,9,14H,5-8H2,1H3;(H,6,7)
InChIKeyPVEXURYGPUXFOX-UHFFFAOYSA-N
XLogP1.30
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 10-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid (CID 71071966) is 10-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 10-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 10-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid is COc1cccc2c1CC1CNCCN1C2=O.O=C(O)C(F)(F)F.
What is the InChIKey of 10-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is PVEXURYGPUXFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2.C2HF3O2/c1-17-12-4-2-3-10-11(12)7-9-8-14-5-6-15(9)13(10)16;3-2(4,5)1(6)7/h2-4,9,14H,5-8H2,1H3;(H,6,7).
What are the key properties of 10-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid?
10-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 346.31 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71071966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).