[(2R,4S,9aR)-4-(4-fluorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane

C21H34FNOSi — CID 141172688

IUPAC[(2R,4S,9aR)-4-(4-fluorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2CCCCN2[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C21H34FNOSi/c1-21(2,3)25(4,5)24-19-14-18-8-6-7-13-23(18)20(15-19)16-9-11-17(22)12-10-16/h9-12,18-20H,6-8,13-15H2,1-5H3/t18-,19-,20+/m1/s1
InChIKeyHHOQWZDMZYIVFZ-AQNXPRMDSA-N
MW363.59 g/mol
LogP5.91
Rot. Bonds3

About [(2R,4S,9aR)-4-(4-fluorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane

[(2R,4S,9aR)-4-(4-fluorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 141172688) has the molecular formula C21H34FNOSi and a molecular weight of 363.59 g/mol. Its IUPAC name is [(2R,4S,9aR)-4-(4-fluorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2R,4S,9aR)-4-(4-fluorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane
PubChem CID141172688
Molecular FormulaC21H34FNOSi
Molecular Weight363.59 g/mol
Exact Mass363.24
IUPAC Name[(2R,4S,9aR)-4-(4-fluorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2CCCCN2[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C21H34FNOSi/c1-21(2,3)25(4,5)24-19-14-18-8-6-7-13-23(18)20(15-19)16-9-11-17(22)12-10-16/h9-12,18-20H,6-8,13-15H2,1-5H3/t18-,19-,20+/m1/s1
InChIKeyHHOQWZDMZYIVFZ-AQNXPRMDSA-N
XLogP5.91
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.59
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2R,4S,9aR)-4-(4-fluorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

tert-butyl (2S,4R)-2-(4-fluorophenyl)-4-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
CID 53242249
tert-butyl-[(3R)-1-tert-butyl-5-(3-fluorophenyl)pyrrolidin-3-yl]oxy-dimethylsilane
CID 66691149
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
(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
(6S*,8S*,9aR*)-8-(tert-butyldimethylsilanyloxy)-6-(4-fluorophenyl)octahydroquinolizin-4-one
CID 69073531
8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-8-methyl-2,3,6,7,9,9a-hexahydro-1H-quinolizin-4-one
CID 69074872
(6S*,8R*,9aR*)-8-(tert-butyldimethylsilanyloxy)-6-(4-fluorophenyl)-8-methyloctahydroquinolizin-4-one
CID 69074875
(6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 69076181
(9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 70662678
8-[Tert-butyl(dimethyl)silyl]oxy-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 77598204
(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

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,9aR)-4-(4-fluorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2R,4S,9aR)-4-(4-fluorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane (CID 141172688) is [(2R,4S,9aR)-4-(4-fluorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2R,4S,9aR)-4-(4-fluorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2R,4S,9aR)-4-(4-fluorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2CCCCN2[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of [(2R,4S,9aR)-4-(4-fluorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is HHOQWZDMZYIVFZ-AQNXPRMDSA-N. The full InChI is InChI=1S/C21H34FNOSi/c1-21(2,3)25(4,5)24-19-14-18-8-6-7-13-23(18)20(15-19)16-9-11-17(22)12-10-16/h9-12,18-20H,6-8,13-15H2,1-5H3/t18-,19-,20+/m1/s1.
What are the key properties of [(2R,4S,9aR)-4-(4-fluorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane?
[(2R,4S,9aR)-4-(4-fluorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 363.59 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,9aR)-4-(4-fluorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 141172688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).