2-[2-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one

C21H18FNOS — CID 165177859

IUPAC2-[2-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(-c3cccs3)cc2CCN1CCc1ccccc1F
InChIInChI=1S/C21H18FNOS/c22-19-5-2-1-4-15(19)9-11-23-12-10-16-14-17(20-6-3-13-25-20)7-8-18(16)21(23)24/h1-8,13-14H,9-12H2
InChIKeyWXWBUCRNEROKGG-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.80
Rot. Bonds4

About 2-[2-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one

2-[2-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 165177859) has the molecular formula C21H18FNOS and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
PubChem CID165177859
Molecular FormulaC21H18FNOS
Molecular Weight351.45 g/mol
Exact Mass351.11
IUPAC Name2-[2-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(-c3cccs3)cc2CCN1CCc1ccccc1F
InChIInChI=1S/C21H18FNOS/c22-19-5-2-1-4-15(19)9-11-23-12-10-16-14-17(20-6-3-13-25-20)7-8-18(16)21(23)24/h1-8,13-14H,9-12H2
InChIKeyWXWBUCRNEROKGG-UHFFFAOYSA-N
XLogP4.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[2-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (CID 165177859) is 2-[2-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[2-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[2-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(-c3cccs3)cc2CCN1CCc1ccccc1F.
What is the InChIKey of 2-[2-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is WXWBUCRNEROKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNOS/c22-19-5-2-1-4-15(19)9-11-23-12-10-16-14-17(20-6-3-13-25-20)7-8-18(16)21(23)24/h1-8,13-14H,9-12H2.
What are the key properties of 2-[2-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
2-[2-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 351.45 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 165177859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).