6-fluoro-3,3-dimethyl-1-(2-trimethylsilylethynyl)isoquinolin-4-one

C16H18FNOSi — CID 140898393

IUPAC6-fluoro-3,3-dimethyl-1-(2-trimethylsilylethynyl)isoquinolin-4-one
SMILESCC1(C)N=C(C#C[Si](C)(C)C)c2ccc(F)cc2C1=O
InChIInChI=1S/C16H18FNOSi/c1-16(2)15(19)13-10-11(17)6-7-12(13)14(18-16)8-9-20(3,4)5/h6-7,10H,1-5H3
InChIKeyMPCGLHWNMVDTGK-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.47
Rot. Bonds

About 6-fluoro-3,3-dimethyl-1-(2-trimethylsilylethynyl)isoquinolin-4-one

6-fluoro-3,3-dimethyl-1-(2-trimethylsilylethynyl)isoquinolin-4-one (PubChem CID 140898393) has the molecular formula C16H18FNOSi and a molecular weight of 287.41 g/mol. Its IUPAC name is 6-fluoro-3,3-dimethyl-1-(2-trimethylsilylethynyl)isoquinolin-4-one.

Molecular Properties

Compound Name6-fluoro-3,3-dimethyl-1-(2-trimethylsilylethynyl)isoquinolin-4-one
PubChem CID140898393
Molecular FormulaC16H18FNOSi
Molecular Weight287.41 g/mol
Exact Mass287.11
IUPAC Name6-fluoro-3,3-dimethyl-1-(2-trimethylsilylethynyl)isoquinolin-4-one
SMILESCC1(C)N=C(C#C[Si](C)(C)C)c2ccc(F)cc2C1=O
InChIInChI=1S/C16H18FNOSi/c1-16(2)15(19)13-10-11(17)6-7-12(13)14(18-16)8-9-20(3,4)5/h6-7,10H,1-5H3
InChIKeyMPCGLHWNMVDTGK-UHFFFAOYSA-N
XLogP3.47
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.47
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

[4-fluoro-2-(2-trimethylsilylethynyl)phenyl]boronic acid
CID 168984899
2-(2-bromo-4-fluorophenyl)ethynyl-trimethylsilane
CID 168984861
3-(2,4-difluorophenyl)-5-(2-trimethylsilylethynyl)aniline
CID 131747401
2-[4-fluoro-2-(4-fluorophenyl)phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 122212429
5-fluoro-2-benzofuran-1,3-dione
CID 159746884
acetylene;2,7-difluorofluoren-9-imine;ethane
CID 143818308
2-(2-bromo-5-fluorophenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 14002106
7-fluoro-4,4-dimethylisochromene-1,3-dione
CID 21428655
benzene;5-fluoroisoindole-1,3-dione
CID 174849792
6-fluorospiro[2H-chromene-3,1'-cyclopropane]-4-one
CID 82277921
[3-(2,5-difluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl] hydrogen carbonate
CID 118269060
6-fluoro-3,3-dimethyl-2,4-dihydronaphthalen-1-one
CID 138749776

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3,3-dimethyl-1-(2-trimethylsilylethynyl)isoquinolin-4-one?
The IUPAC name of 6-fluoro-3,3-dimethyl-1-(2-trimethylsilylethynyl)isoquinolin-4-one (CID 140898393) is 6-fluoro-3,3-dimethyl-1-(2-trimethylsilylethynyl)isoquinolin-4-one.
What is the SMILES notation for 6-fluoro-3,3-dimethyl-1-(2-trimethylsilylethynyl)isoquinolin-4-one?
The canonical SMILES for 6-fluoro-3,3-dimethyl-1-(2-trimethylsilylethynyl)isoquinolin-4-one is CC1(C)N=C(C#C[Si](C)(C)C)c2ccc(F)cc2C1=O.
What is the InChIKey of 6-fluoro-3,3-dimethyl-1-(2-trimethylsilylethynyl)isoquinolin-4-one?
The InChIKey is MPCGLHWNMVDTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNOSi/c1-16(2)15(19)13-10-11(17)6-7-12(13)14(18-16)8-9-20(3,4)5/h6-7,10H,1-5H3.
What are the key properties of 6-fluoro-3,3-dimethyl-1-(2-trimethylsilylethynyl)isoquinolin-4-one?
6-fluoro-3,3-dimethyl-1-(2-trimethylsilylethynyl)isoquinolin-4-one has a molecular weight of 287.41 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3,3-dimethyl-1-(2-trimethylsilylethynyl)isoquinolin-4-one is sourced from PubChem (CID 140898393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).