2-benzyl-3-(2-trimethylsilylethynyl)isoquinolin-1-one

C21H21NOSi — CID 66883215

IUPAC2-benzyl-3-(2-trimethylsilylethynyl)isoquinolin-1-one
SMILESC[Si](C)(C)C#Cc1cc2ccccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C21H21NOSi/c1-24(2,3)14-13-19-15-18-11-7-8-12-20(18)21(23)22(19)16-17-9-5-4-6-10-17/h4-12,15H,16H2,1-3H3
InChIKeyVWIJYZUMPNJCCS-UHFFFAOYSA-N
MW331.49 g/mol
LogP4.28
Rot. Bonds2

About 2-benzyl-3-(2-trimethylsilylethynyl)isoquinolin-1-one

2-benzyl-3-(2-trimethylsilylethynyl)isoquinolin-1-one (PubChem CID 66883215) has the molecular formula C21H21NOSi and a molecular weight of 331.49 g/mol. Its IUPAC name is 2-benzyl-3-(2-trimethylsilylethynyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-benzyl-3-(2-trimethylsilylethynyl)isoquinolin-1-one
PubChem CID66883215
Molecular FormulaC21H21NOSi
Molecular Weight331.49 g/mol
Exact Mass331.14
IUPAC Name2-benzyl-3-(2-trimethylsilylethynyl)isoquinolin-1-one
SMILESC[Si](C)(C)C#Cc1cc2ccccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C21H21NOSi/c1-24(2,3)14-13-19-15-18-11-7-8-12-20(18)21(23)22(19)16-17-9-5-4-6-10-17/h4-12,15H,16H2,1-3H3
InChIKeyVWIJYZUMPNJCCS-UHFFFAOYSA-N
XLogP4.28
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-dibenzylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 633879
2-benzyl-5-chloro-3-methylisoquinolin-1-one
CID 170901947
3-amino-2-[(3-methylphenyl)methyl]isoquinolin-1-one
CID 60902327
trimethyl(2-phenanthren-2-ylethynyl)silane
CID 131953552
5-benzyl-2-methyl-[1,3]oxazolo[4,5-c][1,8]naphthyridin-4-one
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1-benzyl-3-ethylquinoxalin-2-one
CID 91739681
3-benzyl-6-ethyl-4-oxothieno[2,3-d]pyrimidine-2-carboxamide
CID 6421611
3-benzyl-2-[(1R)-1-(ethylamino)ethyl]quinazolin-4-one
CID 769316
2-(4-methylphenyl)-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 17036011
1,3-dibenzyl-6-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 39334592
1-benzyl-3-methylquinoxalin-2-one
CID 139051924
3-benzyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429829

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(2-trimethylsilylethynyl)isoquinolin-1-one?
The IUPAC name of 2-benzyl-3-(2-trimethylsilylethynyl)isoquinolin-1-one (CID 66883215) is 2-benzyl-3-(2-trimethylsilylethynyl)isoquinolin-1-one.
What is the SMILES notation for 2-benzyl-3-(2-trimethylsilylethynyl)isoquinolin-1-one?
The canonical SMILES for 2-benzyl-3-(2-trimethylsilylethynyl)isoquinolin-1-one is C[Si](C)(C)C#Cc1cc2ccccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-(2-trimethylsilylethynyl)isoquinolin-1-one?
The InChIKey is VWIJYZUMPNJCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NOSi/c1-24(2,3)14-13-19-15-18-11-7-8-12-20(18)21(23)22(19)16-17-9-5-4-6-10-17/h4-12,15H,16H2,1-3H3.
What are the key properties of 2-benzyl-3-(2-trimethylsilylethynyl)isoquinolin-1-one?
2-benzyl-3-(2-trimethylsilylethynyl)isoquinolin-1-one has a molecular weight of 331.49 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(2-trimethylsilylethynyl)isoquinolin-1-one is sourced from PubChem (CID 66883215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).