8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-8-methyl-2,3,6,7,9,9a-hexahydro-1H-quinolizin-4-one

C22H34FNO2Si — CID 69074872

IUPAC8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-8-methyl-2,3,6,7,9,9a-hexahydro-1H-quinolizin-4-one
SMILESCC1(O[Si](C)(C)C(C)(C)C)CC2CCCC(=O)N2C(c2ccc(F)cc2)C1
InChIInChI=1S/C22H34FNO2Si/c1-21(2,3)27(5,6)26-22(4)14-18-8-7-9-20(25)24(18)19(15-22)16-10-12-17(23)13-11-16/h10-13,18-19H,7-9,14-15H2,1-6H3
InChIKeyYTONMJTZRUGGRK-UHFFFAOYSA-N
MW391.60 g/mol
LogP5.82
Rot. Bonds3

About 8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-8-methyl-2,3,6,7,9,9a-hexahydro-1H-quinolizin-4-one

8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-8-methyl-2,3,6,7,9,9a-hexahydro-1H-quinolizin-4-one (PubChem CID 69074872) has the molecular formula C22H34FNO2Si and a molecular weight of 391.60 g/mol. Its IUPAC name is 8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-8-methyl-2,3,6,7,9,9a-hexahydro-1H-quinolizin-4-one.

Molecular Properties

Compound Name8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-8-methyl-2,3,6,7,9,9a-hexahydro-1H-quinolizin-4-one
PubChem CID69074872
Molecular FormulaC22H34FNO2Si
Molecular Weight391.60 g/mol
Exact Mass391.23
IUPAC Name8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-8-methyl-2,3,6,7,9,9a-hexahydro-1H-quinolizin-4-one
SMILESCC1(O[Si](C)(C)C(C)(C)C)CC2CCCC(=O)N2C(c2ccc(F)cc2)C1
InChIInChI=1S/C22H34FNO2Si/c1-21(2,3)27(5,6)26-22(4)14-18-8-7-9-20(25)24(18)19(15-22)16-10-12-17(23)13-11-16/h10-13,18-19H,7-9,14-15H2,1-6H3
InChIKeyYTONMJTZRUGGRK-UHFFFAOYSA-N
XLogP5.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-8-methyl-2,3,6,7,9,9a-hexahydro-1H-quinolizin-4-one?
The IUPAC name of 8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-8-methyl-2,3,6,7,9,9a-hexahydro-1H-quinolizin-4-one (CID 69074872) is 8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-8-methyl-2,3,6,7,9,9a-hexahydro-1H-quinolizin-4-one.
What is the SMILES notation for 8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-8-methyl-2,3,6,7,9,9a-hexahydro-1H-quinolizin-4-one?
The canonical SMILES for 8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-8-methyl-2,3,6,7,9,9a-hexahydro-1H-quinolizin-4-one is CC1(O[Si](C)(C)C(C)(C)C)CC2CCCC(=O)N2C(c2ccc(F)cc2)C1.
What is the InChIKey of 8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-8-methyl-2,3,6,7,9,9a-hexahydro-1H-quinolizin-4-one?
The InChIKey is YTONMJTZRUGGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FNO2Si/c1-21(2,3)27(5,6)26-22(4)14-18-8-7-9-20(25)24(18)19(15-22)16-10-12-17(23)13-11-16/h10-13,18-19H,7-9,14-15H2,1-6H3.
What are the key properties of 8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-8-methyl-2,3,6,7,9,9a-hexahydro-1H-quinolizin-4-one?
8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-8-methyl-2,3,6,7,9,9a-hexahydro-1H-quinolizin-4-one has a molecular weight of 391.60 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-8-methyl-2,3,6,7,9,9a-hexahydro-1H-quinolizin-4-one is sourced from PubChem (CID 69074872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).