(6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one

C21H30F3NO2Si — CID 69072025

IUPAC(6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2CCCC(=O)N2[C@@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H30F3NO2Si/c1-21(2,3)28(4,5)27-17-10-9-14-7-6-8-18(26)25(14)20(17)13-11-15(22)19(24)16(23)12-13/h11-12,14,17,20H,6-10H2,1-5H3/t14-,17+,20-/m1/s1
InChIKeyAOUQJNFUISPISF-CFLQYTFWSA-N
MW413.56 g/mol
LogP5.71
Rot. Bonds3

About (6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one

(6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (PubChem CID 69072025) has the molecular formula C21H30F3NO2Si and a molecular weight of 413.56 g/mol. Its IUPAC name is (6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.

Molecular Properties

Compound Name(6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
PubChem CID69072025
Molecular FormulaC21H30F3NO2Si
Molecular Weight413.56 g/mol
Exact Mass413.20
IUPAC Name(6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2CCCC(=O)N2[C@@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H30F3NO2Si/c1-21(2,3)28(4,5)27-17-10-9-14-7-6-8-18(26)25(14)20(17)13-11-15(22)19(24)16(23)12-13/h11-12,14,17,20H,6-10H2,1-5H3/t14-,17+,20-/m1/s1
InChIKeyAOUQJNFUISPISF-CFLQYTFWSA-N
XLogP5.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The IUPAC name of (6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (CID 69072025) is (6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.
What is the SMILES notation for (6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The canonical SMILES for (6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2CCCC(=O)N2[C@@H]1c1cc(F)c(F)c(F)c1.
What is the InChIKey of (6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The InChIKey is AOUQJNFUISPISF-CFLQYTFWSA-N. The full InChI is InChI=1S/C21H30F3NO2Si/c1-21(2,3)28(4,5)27-17-10-9-14-7-6-8-18(26)25(14)20(17)13-11-15(22)19(24)16(23)12-13/h11-12,14,17,20H,6-10H2,1-5H3/t14-,17+,20-/m1/s1.
What are the key properties of (6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
(6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one has a molecular weight of 413.56 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is sourced from PubChem (CID 69072025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).