(11bR)-2-(3-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

C18H17ClN2O3S — CID 51709795

IUPAC(11bR)-2-(3-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C1CN(S(=O)(=O)c2cccc(Cl)c2)C[C@H]2c3ccccc3CCN12
InChIInChI=1S/C18H17ClN2O3S/c19-14-5-3-6-15(10-14)25(23,24)20-11-17-16-7-2-1-4-13(16)8-9-21(17)18(22)12-20/h1-7,10,17H,8-9,11-12H2/t17-/m0/s1
InChIKeyVBSHEUWROBUEHS-KRWDZBQOSA-N
MW376.87 g/mol
LogP2.47
Rot. Bonds2

About (11bR)-2-(3-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

(11bR)-2-(3-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 51709795) has the molecular formula C18H17ClN2O3S and a molecular weight of 376.87 g/mol. Its IUPAC name is (11bR)-2-(3-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name(11bR)-2-(3-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID51709795
Molecular FormulaC18H17ClN2O3S
Molecular Weight376.87 g/mol
Exact Mass376.06
IUPAC Name(11bR)-2-(3-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C1CN(S(=O)(=O)c2cccc(Cl)c2)C[C@H]2c3ccccc3CCN12
InChIInChI=1S/C18H17ClN2O3S/c19-14-5-3-6-15(10-14)25(23,24)20-11-17-16-7-2-1-4-13(16)8-9-21(17)18(22)12-20/h1-7,10,17H,8-9,11-12H2/t17-/m0/s1
InChIKeyVBSHEUWROBUEHS-KRWDZBQOSA-N
XLogP2.47
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (11bR)-2-(3-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of (11bR)-2-(3-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 51709795) is (11bR)-2-(3-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for (11bR)-2-(3-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for (11bR)-2-(3-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is O=C1CN(S(=O)(=O)c2cccc(Cl)c2)C[C@H]2c3ccccc3CCN12.
What is the InChIKey of (11bR)-2-(3-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is VBSHEUWROBUEHS-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17ClN2O3S/c19-14-5-3-6-15(10-14)25(23,24)20-11-17-16-7-2-1-4-13(16)8-9-21(17)18(22)12-20/h1-7,10,17H,8-9,11-12H2/t17-/m0/s1.
What are the key properties of (11bR)-2-(3-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
(11bR)-2-(3-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 376.87 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11bR)-2-(3-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 51709795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).