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

C21H18FNOS — CID 175506864

IUPAC2-[1-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCC(c1ccccc1F)N1CCc2cc(-c3cccs3)ccc2C1=O
InChIInChI=1S/C21H18FNOS/c1-14(17-5-2-3-6-19(17)22)23-11-10-15-13-16(20-7-4-12-25-20)8-9-18(15)21(23)24/h2-9,12-14H,10-11H2,1H3
InChIKeyBJDVJIDXRQBSIB-UHFFFAOYSA-N
MW351.45 g/mol
LogP5.31
Rot. Bonds3

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

2-[1-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 175506864) has the molecular formula C21H18FNOS and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[1-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[1-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
PubChem CID175506864
Molecular FormulaC21H18FNOS
Molecular Weight351.45 g/mol
Exact Mass351.11
IUPAC Name2-[1-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCC(c1ccccc1F)N1CCc2cc(-c3cccs3)ccc2C1=O
InChIInChI=1S/C21H18FNOS/c1-14(17-5-2-3-6-19(17)22)23-11-10-15-13-16(20-7-4-12-25-20)8-9-18(15)21(23)24/h2-9,12-14H,10-11H2,1H3
InChIKeyBJDVJIDXRQBSIB-UHFFFAOYSA-N
XLogP5.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[1-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (CID 175506864) is 2-[1-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[1-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[1-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is CC(c1ccccc1F)N1CCc2cc(-c3cccs3)ccc2C1=O.
What is the InChIKey of 2-[1-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is BJDVJIDXRQBSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNOS/c1-14(17-5-2-3-6-19(17)22)23-11-10-15-13-16(20-7-4-12-25-20)8-9-18(15)21(23)24/h2-9,12-14H,10-11H2,1H3.
What are the key properties of 2-[1-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
2-[1-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 351.45 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluorophenyl)ethyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 175506864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).