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

C24H22FNO2 — CID 175506860

IUPAC2-[1-(2-fluorophenyl)ethyl]-6-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cccc(-c2ccc3c(c2)CCN(C(C)c2ccccc2F)C3=O)c1
InChIInChI=1S/C24H22FNO2/c1-16(21-8-3-4-9-23(21)25)26-13-12-19-14-18(10-11-22(19)24(26)27)17-6-5-7-20(15-17)28-2/h3-11,14-16H,12-13H2,1-2H3
InChIKeyUFPQXXNZTYPZDU-UHFFFAOYSA-N
MW375.44 g/mol
LogP5.26
Rot. Bonds4

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

2-[1-(2-fluorophenyl)ethyl]-6-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 175506860) has the molecular formula C24H22FNO2 and a molecular weight of 375.44 g/mol. Its IUPAC name is 2-[1-(2-fluorophenyl)ethyl]-6-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[1-(2-fluorophenyl)ethyl]-6-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
PubChem CID175506860
Molecular FormulaC24H22FNO2
Molecular Weight375.44 g/mol
Exact Mass375.16
IUPAC Name2-[1-(2-fluorophenyl)ethyl]-6-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cccc(-c2ccc3c(c2)CCN(C(C)c2ccccc2F)C3=O)c1
InChIInChI=1S/C24H22FNO2/c1-16(21-8-3-4-9-23(21)25)26-13-12-19-14-18(10-11-22(19)24(26)27)17-6-5-7-20(15-17)28-2/h3-11,14-16H,12-13H2,1-2H3
InChIKeyUFPQXXNZTYPZDU-UHFFFAOYSA-N
XLogP5.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.44
LogP ≤ 55.26
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-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[1-(2-fluorophenyl)ethyl]-6-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one (CID 175506860) is 2-[1-(2-fluorophenyl)ethyl]-6-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[1-(2-fluorophenyl)ethyl]-6-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[1-(2-fluorophenyl)ethyl]-6-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one is COc1cccc(-c2ccc3c(c2)CCN(C(C)c2ccccc2F)C3=O)c1.
What is the InChIKey of 2-[1-(2-fluorophenyl)ethyl]-6-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is UFPQXXNZTYPZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO2/c1-16(21-8-3-4-9-23(21)25)26-13-12-19-14-18(10-11-22(19)24(26)27)17-6-5-7-20(15-17)28-2/h3-11,14-16H,12-13H2,1-2H3.
What are the key properties of 2-[1-(2-fluorophenyl)ethyl]-6-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one?
2-[1-(2-fluorophenyl)ethyl]-6-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 375.44 g/mol, XLogP of 5.26, 4 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-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 175506860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).