6-(2-phenylethynyl)-3,4-dihydro-2H-isoquinolin-1-one

C17H13NO — CID 51346799

IUPAC6-(2-phenylethynyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2cc(C#Cc3ccccc3)ccc21
InChIInChI=1S/C17H13NO/c19-17-16-9-8-14(12-15(16)10-11-18-17)7-6-13-4-2-1-3-5-13/h1-5,8-9,12H,10-11H2,(H,18,19)
InChIKeyBOVJHNHRQNCDEQ-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.37
Rot. Bonds

About 6-(2-phenylethynyl)-3,4-dihydro-2H-isoquinolin-1-one

6-(2-phenylethynyl)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 51346799) has the molecular formula C17H13NO and a molecular weight of 247.30 g/mol. Its IUPAC name is 6-(2-phenylethynyl)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-(2-phenylethynyl)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID51346799
Molecular FormulaC17H13NO
Molecular Weight247.30 g/mol
Exact Mass247.10
IUPAC Name6-(2-phenylethynyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2cc(C#Cc3ccccc3)ccc21
InChIInChI=1S/C17H13NO/c19-17-16-9-8-14(12-15(16)10-11-18-17)7-6-13-4-2-1-3-5-13/h1-5,8-9,12H,10-11H2,(H,18,19)
InChIKeyBOVJHNHRQNCDEQ-UHFFFAOYSA-N
XLogP2.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-(2-phenylethynyl)-3,4-dihydro-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-dicyclohexyl-2,6-naphthalenedicarboxamide
CID 21987656
AR-M1000390
CID 9841259
3,4-dihydroisoquinolin-1(2H)-one
CID 150896
3,4-dihydro-5-methyl-1(2H)-isoquinolinone
CID 148140
1-phenyl-1,4-dihydroisoquinolin-3(2H)-one
CID 28576
3-Azatricyclo[7.3.1.0,5,13]trideca-1(12),5(13),6,8,10-pentaen-2-one
CID 10130246
4-Tert-butyl-N-(2-phenylethyl)benzamide
CID 809340
3-Methyl-3,4-dihydroisoquinolin-1(2H)-one
CID 2826771
2-Naphthalenyl-1-piperidinylmethanone
CID 593461
3-methyl-N-(2-phenylethyl)benzamide
CID 723531
N-(1-benzylpiperidin-4-yl)naphthalene-2-carboxamide
CID 16725912
N-[1-(2-phenylethyl)piperidin-4-yl]naphthalene-2-carboxamide
CID 35296170

Frequently Asked Questions

What is the IUPAC name of 6-(2-phenylethynyl)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-(2-phenylethynyl)-3,4-dihydro-2H-isoquinolin-1-one (CID 51346799) is 6-(2-phenylethynyl)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-(2-phenylethynyl)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-(2-phenylethynyl)-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2cc(C#Cc3ccccc3)ccc21.
What is the InChIKey of 6-(2-phenylethynyl)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is BOVJHNHRQNCDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO/c19-17-16-9-8-14(12-15(16)10-11-18-17)7-6-13-4-2-1-3-5-13/h1-5,8-9,12H,10-11H2,(H,18,19).
What are the key properties of 6-(2-phenylethynyl)-3,4-dihydro-2H-isoquinolin-1-one?
6-(2-phenylethynyl)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 247.30 g/mol, XLogP of 2.37, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-phenylethynyl)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 51346799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).