8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(2-trimethylsilylethynyl)quinazolin-4-one

C21H25F2N3O2Si — CID 169154512

IUPAC8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(2-trimethylsilylethynyl)quinazolin-4-one
SMILESCC(=O)c1cc(C#C[Si](C)(C)C)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12
InChIInChI=1S/C21H25F2N3O2Si/c1-14(27)16-12-15(6-11-29(3,4)5)13-17-18(16)24-20(25(2)19(17)28)26-9-7-21(22,23)8-10-26/h12-13H,7-10H2,1-5H3
InChIKeyIZYDKFIQJJGMCZ-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.60
Rot. Bonds2

About 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(2-trimethylsilylethynyl)quinazolin-4-one

8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(2-trimethylsilylethynyl)quinazolin-4-one (PubChem CID 169154512) has the molecular formula C21H25F2N3O2Si and a molecular weight of 417.53 g/mol. Its IUPAC name is 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(2-trimethylsilylethynyl)quinazolin-4-one.

Molecular Properties

Compound Name8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(2-trimethylsilylethynyl)quinazolin-4-one
PubChem CID169154512
Molecular FormulaC21H25F2N3O2Si
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(2-trimethylsilylethynyl)quinazolin-4-one
SMILESCC(=O)c1cc(C#C[Si](C)(C)C)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12
InChIInChI=1S/C21H25F2N3O2Si/c1-14(27)16-12-15(6-11-29(3,4)5)13-17-18(16)24-20(25(2)19(17)28)26-9-7-21(22,23)8-10-26/h12-13H,7-10H2,1-5H3
InChIKeyIZYDKFIQJJGMCZ-UHFFFAOYSA-N
XLogP3.60
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(2-trimethylsilylethynyl)quinazolin-4-one?
The IUPAC name of 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(2-trimethylsilylethynyl)quinazolin-4-one (CID 169154512) is 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(2-trimethylsilylethynyl)quinazolin-4-one.
What is the SMILES notation for 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(2-trimethylsilylethynyl)quinazolin-4-one?
The canonical SMILES for 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(2-trimethylsilylethynyl)quinazolin-4-one is CC(=O)c1cc(C#C[Si](C)(C)C)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12.
What is the InChIKey of 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(2-trimethylsilylethynyl)quinazolin-4-one?
The InChIKey is IZYDKFIQJJGMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O2Si/c1-14(27)16-12-15(6-11-29(3,4)5)13-17-18(16)24-20(25(2)19(17)28)26-9-7-21(22,23)8-10-26/h12-13H,7-10H2,1-5H3.
What are the key properties of 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(2-trimethylsilylethynyl)quinazolin-4-one?
8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(2-trimethylsilylethynyl)quinazolin-4-one has a molecular weight of 417.53 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(2-trimethylsilylethynyl)quinazolin-4-one is sourced from PubChem (CID 169154512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).