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

C21H32FNO2Si — CID 69076181

IUPAC(6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2CCCC(=O)N2[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C21H32FNO2Si/c1-21(2,3)26(4,5)25-18-13-17-10-7-11-20(24)23(17)19(14-18)15-8-6-9-16(22)12-15/h6,8-9,12,17-19H,7,10-11,13-14H2,1-5H3/t17-,18-,19+/m1/s1
InChIKeyGJRIPALMGLMXPD-QRVBRYPASA-N
MW377.58 g/mol
LogP5.43
Rot. Bonds3

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

(6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (PubChem CID 69076181) has the molecular formula C21H32FNO2Si and a molecular weight of 377.58 g/mol. Its IUPAC name is (6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.

Molecular Properties

Compound Name(6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
PubChem CID69076181
Molecular FormulaC21H32FNO2Si
Molecular Weight377.58 g/mol
Exact Mass377.22
IUPAC Name(6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2CCCC(=O)N2[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C21H32FNO2Si/c1-21(2,3)26(4,5)25-18-13-17-10-7-11-20(24)23(17)19(14-18)15-8-6-9-16(22)12-15/h6,8-9,12,17-19H,7,10-11,13-14H2,1-5H3/t17-,18-,19+/m1/s1
InChIKeyGJRIPALMGLMXPD-QRVBRYPASA-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 (6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The IUPAC name of (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) is (6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.
What is the SMILES notation for (6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The canonical SMILES for (6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2CCCC(=O)N2[C@H](c2cccc(F)c2)C1.
What is the InChIKey of (6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The InChIKey is GJRIPALMGLMXPD-QRVBRYPASA-N. The full InChI is InChI=1S/C21H32FNO2Si/c1-21(2,3)26(4,5)25-18-13-17-10-7-11-20(24)23(17)19(14-18)15-8-6-9-16(22)12-15/h6,8-9,12,17-19H,7,10-11,13-14H2,1-5H3/t17-,18-,19+/m1/s1.
What are the key properties of (6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
(6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(3-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 (6S,8R,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is sourced from PubChem (CID 69076181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).