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

C21H32FNO2Si — CID 69067821

IUPAC8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESCC(C)(C)[Si](C)(C)OC1CC2CCCC(=O)N2C(c2ccc(F)cc2)C1
InChIInChI=1S/C21H32FNO2Si/c1-21(2,3)26(4,5)25-18-13-17-7-6-8-20(24)23(17)19(14-18)15-9-11-16(22)12-10-15/h9-12,17-19H,6-8,13-14H2,1-5H3
InChIKeyVFLRWEDGOYNXFO-UHFFFAOYSA-N
MW377.58 g/mol
LogP5.43
Rot. Bonds3

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

8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (PubChem CID 69067821) has the molecular formula C21H32FNO2Si and a molecular weight of 377.58 g/mol. Its IUPAC name is 8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.

Molecular Properties

Compound Name8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
PubChem CID69067821
Molecular FormulaC21H32FNO2Si
Molecular Weight377.58 g/mol
Exact Mass377.22
IUPAC Name8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESCC(C)(C)[Si](C)(C)OC1CC2CCCC(=O)N2C(c2ccc(F)cc2)C1
InChIInChI=1S/C21H32FNO2Si/c1-21(2,3)26(4,5)25-18-13-17-7-6-8-20(24)23(17)19(14-18)15-9-11-16(22)12-10-15/h9-12,17-19H,6-8,13-14H2,1-5H3
InChIKeyVFLRWEDGOYNXFO-UHFFFAOYSA-N
XLogP5.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.58
LogP ≤ 55.43
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)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The IUPAC name of 8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (CID 69067821) is 8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.
What is the SMILES notation for 8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The canonical SMILES for 8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is CC(C)(C)[Si](C)(C)OC1CC2CCCC(=O)N2C(c2ccc(F)cc2)C1.
What is the InChIKey of 8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The InChIKey is VFLRWEDGOYNXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FNO2Si/c1-21(2,3)26(4,5)25-18-13-17-7-6-8-20(24)23(17)19(14-18)15-9-11-16(22)12-10-15/h9-12,17-19H,6-8,13-14H2,1-5H3.
What are the key properties of 8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one has a molecular weight of 377.58 g/mol, XLogP of 5.43, 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)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is sourced from PubChem (CID 69067821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).