(7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one

C19H17F3N2O — CID 70381023

IUPAC(7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one
SMILESO=C1NCCN2C[C@@H](c3ccccc3)c3cc(C(F)(F)F)ccc3[C@H]12
InChIInChI=1S/C19H17F3N2O/c20-19(21,22)13-6-7-14-15(10-13)16(12-4-2-1-3-5-12)11-24-9-8-23-18(25)17(14)24/h1-7,10,16-17H,8-9,11H2,(H,23,25)/t16-,17+/m0/s1
InChIKeyWJXCKQYVJAGLHQ-DLBZAZTESA-N
MW346.35 g/mol
LogP3.32
Rot. Bonds1

About (7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one

(7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one (PubChem CID 70381023) has the molecular formula C19H17F3N2O and a molecular weight of 346.35 g/mol. Its IUPAC name is (7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one.

Molecular Properties

Compound Name(7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one
PubChem CID70381023
Molecular FormulaC19H17F3N2O
Molecular Weight346.35 g/mol
Exact Mass346.13
IUPAC Name(7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one
SMILESO=C1NCCN2C[C@@H](c3ccccc3)c3cc(C(F)(F)F)ccc3[C@H]12
InChIInChI=1S/C19H17F3N2O/c20-19(21,22)13-6-7-14-15(10-13)16(12-4-2-1-3-5-12)11-24-9-8-23-18(25)17(14)24/h1-7,10,16-17H,8-9,11H2,(H,23,25)/t16-,17+/m0/s1
InChIKeyWJXCKQYVJAGLHQ-DLBZAZTESA-N
XLogP3.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one with MolForge

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Related Compounds

(7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride
CID 70381022
(7R,11bS)-10-hydroxy-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride
CID 70381528
(7S,11bR)-9-[ethyl(methyl)amino]-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one
CID 70380885
7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline;dihydrochloride
CID 21292107
(7S,11bS)-10-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride
CID 70381516
(7S,11bS)-8-(aminomethyl)-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride
CID 70381856
4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-3-phenylpiperazin-2-one
CID 21292130
7-(methoxymethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one
CID 70381044
(3S)-4-methyl-3-phenylpiperazin-2-one
CID 86327207
7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-10-ol;dihydrochloride
CID 21292058
3-(3-methylphenyl)-4-methylsulfonylpiperazin-2-one
CID 110657603
3-(3-chlorophenyl)-4-methylsulfonylpiperazin-2-one
CID 110656884

Frequently Asked Questions

What is the IUPAC name of (7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one?
The IUPAC name of (7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one (CID 70381023) is (7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one.
What is the SMILES notation for (7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one?
The canonical SMILES for (7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one is O=C1NCCN2C[C@@H](c3ccccc3)c3cc(C(F)(F)F)ccc3[C@H]12.
What is the InChIKey of (7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one?
The InChIKey is WJXCKQYVJAGLHQ-DLBZAZTESA-N. The full InChI is InChI=1S/C19H17F3N2O/c20-19(21,22)13-6-7-14-15(10-13)16(12-4-2-1-3-5-12)11-24-9-8-23-18(25)17(14)24/h1-7,10,16-17H,8-9,11H2,(H,23,25)/t16-,17+/m0/s1.
What are the key properties of (7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one?
(7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one has a molecular weight of 346.35 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one is sourced from PubChem (CID 70381023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).