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

C19H19Cl2F3N2O — CID 70381022

IUPAC(7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride
SMILESCl.Cl.O=C1NCCN2C[C@@H](c3ccccc3)c3cc(C(F)(F)F)ccc3[C@H]12
InChIInChI=1S/C19H17F3N2O.2ClH/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);2*1H/t16-,17+;;/m0../s1
InChIKeyXEDBQGVDZPFICQ-UXHRTOHASA-N
MW419.27 g/mol
LogP4.17
Rot. Bonds1

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

(7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride (PubChem CID 70381022) has the molecular formula C19H19Cl2F3N2O and a molecular weight of 419.27 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;dihydrochloride.

Molecular Properties

Compound Name(7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride
PubChem CID70381022
Molecular FormulaC19H19Cl2F3N2O
Molecular Weight419.27 g/mol
Exact Mass418.08
IUPAC Name(7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride
SMILESCl.Cl.O=C1NCCN2C[C@@H](c3ccccc3)c3cc(C(F)(F)F)ccc3[C@H]12
InChIInChI=1S/C19H17F3N2O.2ClH/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);2*1H/t16-,17+;;/m0../s1
InChIKeyXEDBQGVDZPFICQ-UXHRTOHASA-N
XLogP4.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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;dihydrochloride?
The IUPAC name of (7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride (CID 70381022) is (7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride.
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;dihydrochloride?
The canonical SMILES for (7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride is Cl.Cl.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;dihydrochloride?
The InChIKey is XEDBQGVDZPFICQ-UXHRTOHASA-N. The full InChI is InChI=1S/C19H17F3N2O.2ClH/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);2*1H/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;dihydrochloride?
(7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride has a molecular weight of 419.27 g/mol, XLogP of 4.17, 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;dihydrochloride is sourced from PubChem (CID 70381022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).