8a-benzyl-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one

C28H26FNO3S — CID 91019749

IUPAC8a-benzyl-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one
SMILESO=C1CCC2(Cc3ccccc3)CN(S(=O)(=O)c3ccc(-c4ccc(F)cc4)cc3)CC=C2C1
InChIInChI=1S/C28H26FNO3S/c29-25-10-6-22(7-11-25)23-8-12-27(13-9-23)34(32,33)30-17-15-24-18-26(31)14-16-28(24,20-30)19-21-4-2-1-3-5-21/h1-13,15H,14,16-20H2
InChIKeyULLIAFWATHTELK-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.41
Rot. Bonds5

About 8a-benzyl-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one

8a-benzyl-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one (PubChem CID 91019749) has the molecular formula C28H26FNO3S and a molecular weight of 475.59 g/mol. Its IUPAC name is 8a-benzyl-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one.

Molecular Properties

Compound Name8a-benzyl-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one
PubChem CID91019749
Molecular FormulaC28H26FNO3S
Molecular Weight475.59 g/mol
Exact Mass475.16
IUPAC Name8a-benzyl-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one
SMILESO=C1CCC2(Cc3ccccc3)CN(S(=O)(=O)c3ccc(-c4ccc(F)cc4)cc3)CC=C2C1
InChIInChI=1S/C28H26FNO3S/c29-25-10-6-22(7-11-25)23-8-12-27(13-9-23)34(32,33)30-17-15-24-18-26(31)14-16-28(24,20-30)19-21-4-2-1-3-5-21/h1-13,15H,14,16-20H2
InChIKeyULLIAFWATHTELK-UHFFFAOYSA-N
XLogP5.41
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8a-benzyl-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-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 8a-benzyl-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one?
The IUPAC name of 8a-benzyl-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one (CID 91019749) is 8a-benzyl-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one.
What is the SMILES notation for 8a-benzyl-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one?
The canonical SMILES for 8a-benzyl-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one is O=C1CCC2(Cc3ccccc3)CN(S(=O)(=O)c3ccc(-c4ccc(F)cc4)cc3)CC=C2C1.
What is the InChIKey of 8a-benzyl-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one?
The InChIKey is ULLIAFWATHTELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO3S/c29-25-10-6-22(7-11-25)23-8-12-27(13-9-23)34(32,33)30-17-15-24-18-26(31)14-16-28(24,20-30)19-21-4-2-1-3-5-21/h1-13,15H,14,16-20H2.
What are the key properties of 8a-benzyl-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one?
8a-benzyl-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one has a molecular weight of 475.59 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-benzyl-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one is sourced from PubChem (CID 91019749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).