(7S,11bS)-7-(4-chlorophenyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one

C18H17ClN2O — CID 70381272

IUPAC(7S,11bS)-7-(4-chlorophenyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one
SMILESO=C1NCCN2C[C@@H](c3ccc(Cl)cc3)c3ccccc3[C@@H]12
InChIInChI=1S/C18H17ClN2O/c19-13-7-5-12(6-8-13)16-11-21-10-9-20-18(22)17(21)15-4-2-1-3-14(15)16/h1-8,16-17H,9-11H2,(H,20,22)/t16-,17-/m0/s1
InChIKeyLVJXJUCIVWNVJN-IRXDYDNUSA-N
MW312.80 g/mol
LogP2.96
Rot. Bonds1

About (7S,11bS)-7-(4-chlorophenyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one

(7S,11bS)-7-(4-chlorophenyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one (PubChem CID 70381272) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is (7S,11bS)-7-(4-chlorophenyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one.

Molecular Properties

Compound Name(7S,11bS)-7-(4-chlorophenyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one
PubChem CID70381272
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name(7S,11bS)-7-(4-chlorophenyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one
SMILESO=C1NCCN2C[C@@H](c3ccc(Cl)cc3)c3ccccc3[C@@H]12
InChIInChI=1S/C18H17ClN2O/c19-13-7-5-12(6-8-13)16-11-21-10-9-20-18(22)17(21)15-4-2-1-3-14(15)16/h1-8,16-17H,9-11H2,(H,20,22)/t16-,17-/m0/s1
InChIKeyLVJXJUCIVWNVJN-IRXDYDNUSA-N
XLogP2.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (7S,11bS)-7-(4-chlorophenyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S,11bS)-7-(4-chlorophenyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one?
The IUPAC name of (7S,11bS)-7-(4-chlorophenyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one (CID 70381272) is (7S,11bS)-7-(4-chlorophenyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one.
What is the SMILES notation for (7S,11bS)-7-(4-chlorophenyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one?
The canonical SMILES for (7S,11bS)-7-(4-chlorophenyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one is O=C1NCCN2C[C@@H](c3ccc(Cl)cc3)c3ccccc3[C@@H]12.
What is the InChIKey of (7S,11bS)-7-(4-chlorophenyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one?
The InChIKey is LVJXJUCIVWNVJN-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H17ClN2O/c19-13-7-5-12(6-8-13)16-11-21-10-9-20-18(22)17(21)15-4-2-1-3-14(15)16/h1-8,16-17H,9-11H2,(H,20,22)/t16-,17-/m0/s1.
What are the key properties of (7S,11bS)-7-(4-chlorophenyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one?
(7S,11bS)-7-(4-chlorophenyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one has a molecular weight of 312.80 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11bS)-7-(4-chlorophenyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one is sourced from PubChem (CID 70381272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).