phenyl-[1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]methanone

C21H21NOSi — CID 86012080

IUPACphenyl-[1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]methanone
SMILESC[Si](C)(C)C#CC1c2ccccc2C=CN1C(=O)c1ccccc1
InChIInChI=1S/C21H21NOSi/c1-24(2,3)16-14-20-19-12-8-7-9-17(19)13-15-22(20)21(23)18-10-5-4-6-11-18/h4-13,15,20H,1-3H3
InChIKeyRAEGQQFOZBLTGM-UHFFFAOYSA-N
MW331.49 g/mol
LogP4.74
Rot. Bonds1

About phenyl-[1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]methanone

phenyl-[1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]methanone (PubChem CID 86012080) has the molecular formula C21H21NOSi and a molecular weight of 331.49 g/mol. Its IUPAC name is phenyl-[1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Namephenyl-[1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]methanone
PubChem CID86012080
Molecular FormulaC21H21NOSi
Molecular Weight331.49 g/mol
Exact Mass331.14
IUPAC Namephenyl-[1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]methanone
SMILESC[Si](C)(C)C#CC1c2ccccc2C=CN1C(=O)c1ccccc1
InChIInChI=1S/C21H21NOSi/c1-24(2,3)16-14-20-19-12-8-7-9-17(19)13-15-22(20)21(23)18-10-5-4-6-11-18/h4-13,15,20H,1-3H3
InChIKeyRAEGQQFOZBLTGM-UHFFFAOYSA-N
XLogP4.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

[5-nitro-1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]-phenylmethanone
CID 11337863
(1-methyl-1H-isoquinolin-2-yl)-phenylmethanone
CID 14417729
[(1S)-1-(5-methylfuran-2-yl)-1H-isoquinolin-2-yl]-phenylmethanone
CID 7446626
(1R)-2-(4-pentylbenzoyl)-1H-isoquinoline-1-carbonitrile
CID 40549613
2-(3,4,5-trimethoxybenzoyl)-1H-isoquinoline-1-carbonitrile
CID 4063965
2-(3-methylbut-2-enoyl)-1H-isoquinoline-1-carbonitrile
CID 10060118
tert-butyl 1-cyano-1H-isoquinoline-2-carboxylate
CID 86230589
2-benzoyl-6,7,8-trimethoxy-1H-isoquinoline-1-carbonitrile
CID 11995462
2-[2-(trifluoromethyl)benzoyl]-1H-isoquinoline-1-carbonitrile
CID 154724983
(1S)-2-(4-chlorobutanoyl)-1H-isoquinoline-1-carbonitrile
CID 40569982
2-trimethylsilylethynyl benzoate
CID 22376413
1-thiophen-2-yl-1H-isoquinoline-2-carboxylic acid
CID 174742036

Frequently Asked Questions

What is the IUPAC name of phenyl-[1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]methanone?
The IUPAC name of phenyl-[1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]methanone (CID 86012080) is phenyl-[1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for phenyl-[1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for phenyl-[1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]methanone is C[Si](C)(C)C#CC1c2ccccc2C=CN1C(=O)c1ccccc1.
What is the InChIKey of phenyl-[1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]methanone?
The InChIKey is RAEGQQFOZBLTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NOSi/c1-24(2,3)16-14-20-19-12-8-7-9-17(19)13-15-22(20)21(23)18-10-5-4-6-11-18/h4-13,15,20H,1-3H3.
What are the key properties of phenyl-[1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]methanone?
phenyl-[1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]methanone has a molecular weight of 331.49 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 86012080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).