(11aR)-9-hydroxy-8,10-dimethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid

C16H19F3N2O4 — CID 68690754

IUPAC(11aR)-9-hydroxy-8,10-dimethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid
SMILESCc1cc2c(c(C)c1O)C[C@@H]1CNCCN1C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N2O2.C2HF3O2/c1-8-5-12-11(9(2)13(8)17)6-10-7-15-3-4-16(10)14(12)18;3-2(4,5)1(6)7/h5,10,15,17H,3-4,6-7H2,1-2H3;(H,6,7)/t10-;/m1./s1
InChIKeyAKDVZFJOKFLAOW-HNCPQSOCSA-N
MW360.33 g/mol
LogP1.61
Rot. Bonds

About (11aR)-9-hydroxy-8,10-dimethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid

(11aR)-9-hydroxy-8,10-dimethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 68690754) has the molecular formula C16H19F3N2O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is (11aR)-9-hydroxy-8,10-dimethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(11aR)-9-hydroxy-8,10-dimethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid
PubChem CID68690754
Molecular FormulaC16H19F3N2O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Name(11aR)-9-hydroxy-8,10-dimethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid
SMILESCc1cc2c(c(C)c1O)C[C@@H]1CNCCN1C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N2O2.C2HF3O2/c1-8-5-12-11(9(2)13(8)17)6-10-7-15-3-4-16(10)14(12)18;3-2(4,5)1(6)7/h5,10,15,17H,3-4,6-7H2,1-2H3;(H,6,7)/t10-;/m1./s1
InChIKeyAKDVZFJOKFLAOW-HNCPQSOCSA-N
XLogP1.61
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (11aR)-9-hydroxy-8,10-dimethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

10-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid
CID 71071966
(11aR)-10-methoxy-6-oxo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7-carbonitrile;2,2,2-trifluoroacetic acid
CID 11268735
(11aR)-7-ethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid
CID 68689428
(11aR)-7-bromo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid
CID 68690529
(11aR)-8-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetaldehyde
CID 158683550
8-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
CID 68689145
(11aR)-9-ethyl-7-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
CID 58911653
7-(trifluoromethyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
CID 68689133
(2R)-1-ethyl-2-methylpiperazine;2,2,2-trifluoroacetic acid
CID 146455396
4-[3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-5-fluorophenoxy]-3-methylbenzoic acid
CID 149357737
5-methyl-8-(trifluoromethyl)-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinazolin-6-one
CID 11507491
[2-methyl-5-(trifluoromethyl)phenyl]-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone
CID 91834156

Frequently Asked Questions

What is the IUPAC name of (11aR)-9-hydroxy-8,10-dimethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (11aR)-9-hydroxy-8,10-dimethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid (CID 68690754) is (11aR)-9-hydroxy-8,10-dimethyl-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)-9-hydroxy-8,10-dimethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (11aR)-9-hydroxy-8,10-dimethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid is Cc1cc2c(c(C)c1O)C[C@@H]1CNCCN1C2=O.O=C(O)C(F)(F)F.
What is the InChIKey of (11aR)-9-hydroxy-8,10-dimethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is AKDVZFJOKFLAOW-HNCPQSOCSA-N. The full InChI is InChI=1S/C14H18N2O2.C2HF3O2/c1-8-5-12-11(9(2)13(8)17)6-10-7-15-3-4-16(10)14(12)18;3-2(4,5)1(6)7/h5,10,15,17H,3-4,6-7H2,1-2H3;(H,6,7)/t10-;/m1./s1.
What are the key properties of (11aR)-9-hydroxy-8,10-dimethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid?
(11aR)-9-hydroxy-8,10-dimethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 360.33 g/mol, XLogP of 1.61, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11aR)-9-hydroxy-8,10-dimethyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68690754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).