2-benzyl-5-[(4-fluorophenyl)methoxy]-3,4-dihydroisoquinolin-1-one

C23H20FNO2 — CID 2151983

IUPAC2-benzyl-5-[(4-fluorophenyl)methoxy]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cccc(OCc3ccc(F)cc3)c2CCN1Cc1ccccc1
InChIInChI=1S/C23H20FNO2/c24-19-11-9-18(10-12-19)16-27-22-8-4-7-21-20(22)13-14-25(23(21)26)15-17-5-2-1-3-6-17/h1-12H,13-16H2
InChIKeyVACAZYQVEDLRNR-UHFFFAOYSA-N
MW361.42 g/mol
LogP4.60
Rot. Bonds5

About 2-benzyl-5-[(4-fluorophenyl)methoxy]-3,4-dihydroisoquinolin-1-one

2-benzyl-5-[(4-fluorophenyl)methoxy]-3,4-dihydroisoquinolin-1-one (PubChem CID 2151983) has the molecular formula C23H20FNO2 and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-benzyl-5-[(4-fluorophenyl)methoxy]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-benzyl-5-[(4-fluorophenyl)methoxy]-3,4-dihydroisoquinolin-1-one
PubChem CID2151983
Molecular FormulaC23H20FNO2
Molecular Weight361.42 g/mol
Exact Mass361.15
IUPAC Name2-benzyl-5-[(4-fluorophenyl)methoxy]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cccc(OCc3ccc(F)cc3)c2CCN1Cc1ccccc1
InChIInChI=1S/C23H20FNO2/c24-19-11-9-18(10-12-19)16-27-22-8-4-7-21-20(22)13-14-25(23(21)26)15-17-5-2-1-3-6-17/h1-12H,13-16H2
InChIKeyVACAZYQVEDLRNR-UHFFFAOYSA-N
XLogP4.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[(4-fluorophenyl)methoxy]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-benzyl-5-[(4-fluorophenyl)methoxy]-3,4-dihydroisoquinolin-1-one (CID 2151983) is 2-benzyl-5-[(4-fluorophenyl)methoxy]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-benzyl-5-[(4-fluorophenyl)methoxy]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-benzyl-5-[(4-fluorophenyl)methoxy]-3,4-dihydroisoquinolin-1-one is O=C1c2cccc(OCc3ccc(F)cc3)c2CCN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-[(4-fluorophenyl)methoxy]-3,4-dihydroisoquinolin-1-one?
The InChIKey is VACAZYQVEDLRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO2/c24-19-11-9-18(10-12-19)16-27-22-8-4-7-21-20(22)13-14-25(23(21)26)15-17-5-2-1-3-6-17/h1-12H,13-16H2.
What are the key properties of 2-benzyl-5-[(4-fluorophenyl)methoxy]-3,4-dihydroisoquinolin-1-one?
2-benzyl-5-[(4-fluorophenyl)methoxy]-3,4-dihydroisoquinolin-1-one has a molecular weight of 361.42 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[(4-fluorophenyl)methoxy]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 2151983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).