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

C16H19F3N2O3 — CID 68689428

IUPAC(11aR)-7-ethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid
SMILESCCc1cccc2c1C(=O)N1CCNC[C@H]1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N2O.C2HF3O2/c1-2-10-4-3-5-11-8-12-9-15-6-7-16(12)14(17)13(10)11;3-2(4,5)1(6)7/h3-5,12,15H,2,6-9H2,1H3;(H,6,7)/t12-;/m1./s1
InChIKeyWXDCJRZXAHNXOJ-UTONKHPSSA-N
MW344.33 g/mol
LogP1.85
Rot. Bonds1

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

(11aR)-7-ethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 68689428) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is (11aR)-7-ethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(11aR)-7-ethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid
PubChem CID68689428
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Name(11aR)-7-ethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid
SMILESCCc1cccc2c1C(=O)N1CCNC[C@H]1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N2O.C2HF3O2/c1-2-10-4-3-5-11-8-12-9-15-6-7-16(12)14(17)13(10)11;3-2(4,5)1(6)7/h3-5,12,15H,2,6-9H2,1H3;(H,6,7)/t12-;/m1./s1
InChIKeyWXDCJRZXAHNXOJ-UTONKHPSSA-N
XLogP1.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (11aR)-7-ethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (11aR)-7-ethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid (CID 68689428) is (11aR)-7-ethyl-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-ethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (11aR)-7-ethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid is CCc1cccc2c1C(=O)N1CCNC[C@H]1C2.O=C(O)C(F)(F)F.
What is the InChIKey of (11aR)-7-ethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is WXDCJRZXAHNXOJ-UTONKHPSSA-N. The full InChI is InChI=1S/C14H18N2O.C2HF3O2/c1-2-10-4-3-5-11-8-12-9-15-6-7-16(12)14(17)13(10)11;3-2(4,5)1(6)7/h3-5,12,15H,2,6-9H2,1H3;(H,6,7)/t12-;/m1./s1.
What are the key properties of (11aR)-7-ethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid?
(11aR)-7-ethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 344.33 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11aR)-7-ethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68689428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).