2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)sulfonylquinoxaline

C23H18FN3O2S — CID 70685464

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)sulfonylquinoxaline
SMILESO=S(=O)(c1ccc(F)cc1)c1nc2ccccc2nc1N1CCc2ccccc2C1
InChIInChI=1S/C23H18FN3O2S/c24-18-9-11-19(12-10-18)30(28,29)23-22(25-20-7-3-4-8-21(20)26-23)27-14-13-16-5-1-2-6-17(16)15-27/h1-12H,13-15H2
InChIKeyWWQMBVXBZFJIAV-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.16
Rot. Bonds3

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)sulfonylquinoxaline

2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)sulfonylquinoxaline (PubChem CID 70685464) has the molecular formula C23H18FN3O2S and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)sulfonylquinoxaline.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)sulfonylquinoxaline
PubChem CID70685464
Molecular FormulaC23H18FN3O2S
Molecular Weight419.48 g/mol
Exact Mass419.11
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)sulfonylquinoxaline
SMILESO=S(=O)(c1ccc(F)cc1)c1nc2ccccc2nc1N1CCc2ccccc2C1
InChIInChI=1S/C23H18FN3O2S/c24-18-9-11-19(12-10-18)30(28,29)23-22(25-20-7-3-4-8-21(20)26-23)27-14-13-16-5-1-2-6-17(16)15-27/h1-12H,13-15H2
InChIKeyWWQMBVXBZFJIAV-UHFFFAOYSA-N
XLogP4.16
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)sulfonylquinoxaline?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)sulfonylquinoxaline (CID 70685464) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)sulfonylquinoxaline.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)sulfonylquinoxaline?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)sulfonylquinoxaline is O=S(=O)(c1ccc(F)cc1)c1nc2ccccc2nc1N1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)sulfonylquinoxaline?
The InChIKey is WWQMBVXBZFJIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O2S/c24-18-9-11-19(12-10-18)30(28,29)23-22(25-20-7-3-4-8-21(20)26-23)27-14-13-16-5-1-2-6-17(16)15-27/h1-12H,13-15H2.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)sulfonylquinoxaline?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)sulfonylquinoxaline has a molecular weight of 419.48 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)sulfonylquinoxaline is sourced from PubChem (CID 70685464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).