6-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3H-1,3-benzoxazol-2-one

C19H19N3O4S — CID 110290903

IUPAC6-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCN4CCc5ccccc5C4C3)cc2o1
InChIInChI=1S/C19H19N3O4S/c23-19-20-16-6-5-14(11-18(16)26-19)27(24,25)22-10-9-21-8-7-13-3-1-2-4-15(13)17(21)12-22/h1-6,11,17H,7-10,12H2,(H,20,23)
InChIKeyVLMFAFINJVQJSJ-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.72
Rot. Bonds2

About 6-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3H-1,3-benzoxazol-2-one

6-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3H-1,3-benzoxazol-2-one (PubChem CID 110290903) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 6-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3H-1,3-benzoxazol-2-one
PubChem CID110290903
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name6-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCN4CCc5ccccc5C4C3)cc2o1
InChIInChI=1S/C19H19N3O4S/c23-19-20-16-6-5-14(11-18(16)26-19)27(24,25)22-10-9-21-8-7-13-3-1-2-4-15(13)17(21)12-22/h1-6,11,17H,7-10,12H2,(H,20,23)
InChIKeyVLMFAFINJVQJSJ-UHFFFAOYSA-N
XLogP1.72
TPSA86.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3H-1,3-benzoxazol-2-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 6-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3H-1,3-benzoxazol-2-one (CID 110290903) is 6-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(S(=O)(=O)N3CCN4CCc5ccccc5C4C3)cc2o1.
What is the InChIKey of 6-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is VLMFAFINJVQJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c23-19-20-16-6-5-14(11-18(16)26-19)27(24,25)22-10-9-21-8-7-13-3-1-2-4-15(13)17(21)12-22/h1-6,11,17H,7-10,12H2,(H,20,23).
What are the key properties of 6-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3H-1,3-benzoxazol-2-one?
6-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 385.45 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 110290903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).