2-benzyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one

C24H19NO — CID 53325125

IUPAC2-benzyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(C#Cc3ccccc3)cc2CCN1Cc1ccccc1
InChIInChI=1S/C24H19NO/c26-24-23-14-13-20(12-11-19-7-3-1-4-8-19)17-22(23)15-16-25(24)18-21-9-5-2-6-10-21/h1-10,13-14,17H,15-16,18H2
InChIKeyJDUUUOFISWZLLP-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.28
Rot. Bonds2

About 2-benzyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one

2-benzyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 53325125) has the molecular formula C24H19NO and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-benzyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-benzyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one
PubChem CID53325125
Molecular FormulaC24H19NO
Molecular Weight337.42 g/mol
Exact Mass337.15
IUPAC Name2-benzyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(C#Cc3ccccc3)cc2CCN1Cc1ccccc1
InChIInChI=1S/C24H19NO/c26-24-23-14-13-20(12-11-19-7-3-1-4-8-19)17-22(23)15-16-25(24)18-21-9-5-2-6-10-21/h1-10,13-14,17H,15-16,18H2
InChIKeyJDUUUOFISWZLLP-UHFFFAOYSA-N
XLogP4.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-benzyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one (CID 53325125) is 2-benzyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-benzyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-benzyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(C#Cc3ccccc3)cc2CCN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is JDUUUOFISWZLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO/c26-24-23-14-13-20(12-11-19-7-3-1-4-8-19)17-22(23)15-16-25(24)18-21-9-5-2-6-10-21/h1-10,13-14,17H,15-16,18H2.
What are the key properties of 2-benzyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one?
2-benzyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 337.42 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 53325125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).