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

C22H34FNO2Si — CID 90916299

IUPAC(6S,8S,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-8-methyl-2,3,6,7,9,9a-hexahydro-1H-quinolizin-4-one
SMILESCC(C)(C)[Si](C)(C)O[C@@]1(C)C[C@@H]2CCCC(=O)N2[C@H](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/t18-,19-,22-/m0/s1
InChIKeyYTONMJTZRUGGRK-IPJJNNNSSA-N
MW391.60 g/mol
LogP5.82
Rot. Bonds3

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

(6S,8S,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-8-methyl-2,3,6,7,9,9a-hexahydro-1H-quinolizin-4-one (PubChem CID 90916299) has the molecular formula C22H34FNO2Si and a molecular weight of 391.60 g/mol. Its IUPAC name is (6S,8S,9aS)-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 Name(6S,8S,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-8-methyl-2,3,6,7,9,9a-hexahydro-1H-quinolizin-4-one
PubChem CID90916299
Molecular FormulaC22H34FNO2Si
Molecular Weight391.60 g/mol
Exact Mass391.23
IUPAC Name(6S,8S,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-8-methyl-2,3,6,7,9,9a-hexahydro-1H-quinolizin-4-one
SMILESCC(C)(C)[Si](C)(C)O[C@@]1(C)C[C@@H]2CCCC(=O)N2[C@H](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/t18-,19-,22-/m0/s1
InChIKeyYTONMJTZRUGGRK-IPJJNNNSSA-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'}

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

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Related Compounds

(6S,9aR)-6-(3,4-difluorophenyl)octahydroquinolizin-4-one
CID 67462890
8-Hydroxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 68717742
(6S,9aR)-8-hydroxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 68717743
(6S,9aR)-6-(4-fluorophenyl)octahydroquinolizin-4-one
CID 68907203
8-[Tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 69067821
(6S*,8R*,9aR*)-8-(tert-butyldimethylsilanyloxy)-6-(4-fluorophenyl)octahydroquinolizin-4-one
CID 69067824
6-(4-Fluorophenyl)-8-hydroxy-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 69068843
(6S*,9aR*)-6-(4-fluorophenyl)-8-hydroxyoctahydroquinolizin-4-one
CID 69068845
(6S,8S,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 69069096
(6R*,9aS*)-6-(3-fluorophenyl)octahydroquinolizin-4-one
CID 69071146
7-[Tert-butyl(dimethyl)silyl]oxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 69072022
(6R*,7S*,9aR*)-7-(tert-butyldimethylsilanyloxy)-6-(3,4,5-trifluorophenyl)octahydroquinolizin-4-one
CID 69072025

Frequently Asked Questions

What is the IUPAC name of (6S,8S,9aS)-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 (6S,8S,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-8-methyl-2,3,6,7,9,9a-hexahydro-1H-quinolizin-4-one (CID 90916299) is (6S,8S,9aS)-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 (6S,8S,9aS)-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 (6S,8S,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-8-methyl-2,3,6,7,9,9a-hexahydro-1H-quinolizin-4-one is CC(C)(C)[Si](C)(C)O[C@@]1(C)C[C@@H]2CCCC(=O)N2[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of (6S,8S,9aS)-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-IPJJNNNSSA-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/t18-,19-,22-/m0/s1.
What are the key properties of (6S,8S,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-8-methyl-2,3,6,7,9,9a-hexahydro-1H-quinolizin-4-one?
(6S,8S,9aS)-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 (6S,8S,9aS)-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 90916299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).