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

C18H15NO — CID 53325124

IUPAC2-methyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2cc(C#Cc3ccccc3)ccc2C1=O
InChIInChI=1S/C18H15NO/c1-19-12-11-16-13-15(9-10-17(16)18(19)20)8-7-14-5-3-2-4-6-14/h2-6,9-10,13H,11-12H2,1H3
InChIKeyAVUGQCGDCQGXBZ-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.71
Rot. Bonds

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

2-methyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 53325124) has the molecular formula C18H15NO and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-methyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one
PubChem CID53325124
Molecular FormulaC18H15NO
Molecular Weight261.32 g/mol
Exact Mass261.12
IUPAC Name2-methyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2cc(C#Cc3ccccc3)ccc2C1=O
InChIInChI=1S/C18H15NO/c1-19-12-11-16-13-15(9-10-17(16)18(19)20)8-7-14-5-3-2-4-6-14/h2-6,9-10,13H,11-12H2,1H3
InChIKeyAVUGQCGDCQGXBZ-UHFFFAOYSA-N
XLogP2.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.71
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-methyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-methyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one (CID 53325124) is 2-methyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-methyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-methyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one is CN1CCc2cc(C#Cc3ccccc3)ccc2C1=O.
What is the InChIKey of 2-methyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is AVUGQCGDCQGXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO/c1-19-12-11-16-13-15(9-10-17(16)18(19)20)8-7-14-5-3-2-4-6-14/h2-6,9-10,13H,11-12H2,1H3.
What are the key properties of 2-methyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one?
2-methyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 261.32 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 53325124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).