(6R,9aS)-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one

C15H18FNO — CID 69071146

IUPAC(6R,9aS)-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESO=C1CCC[C@@H]2CCC[C@H](c3cccc(F)c3)N12
InChIInChI=1S/C15H18FNO/c16-12-5-1-4-11(10-12)14-8-2-6-13-7-3-9-15(18)17(13)14/h1,4-5,10,13-14H,2-3,6-9H2/t13-,14+/m0/s1
InChIKeyZDKAEUYLYCGSKT-UONOGXRCSA-N
MW247.31 g/mol
LogP3.43
Rot. Bonds1

About (6R,9aS)-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one

(6R,9aS)-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (PubChem CID 69071146) has the molecular formula C15H18FNO and a molecular weight of 247.31 g/mol. Its IUPAC name is (6R,9aS)-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.

Molecular Properties

Compound Name(6R,9aS)-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
PubChem CID69071146
Molecular FormulaC15H18FNO
Molecular Weight247.31 g/mol
Exact Mass247.14
IUPAC Name(6R,9aS)-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESO=C1CCC[C@@H]2CCC[C@H](c3cccc(F)c3)N12
InChIInChI=1S/C15H18FNO/c16-12-5-1-4-11(10-12)14-8-2-6-13-7-3-9-15(18)17(13)14/h1,4-5,10,13-14H,2-3,6-9H2/t13-,14+/m0/s1
InChIKeyZDKAEUYLYCGSKT-UONOGXRCSA-N
XLogP3.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (6R,9aS)-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The IUPAC name of (6R,9aS)-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (CID 69071146) is (6R,9aS)-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.
What is the SMILES notation for (6R,9aS)-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The canonical SMILES for (6R,9aS)-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is O=C1CCC[C@@H]2CCC[C@H](c3cccc(F)c3)N12.
What is the InChIKey of (6R,9aS)-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The InChIKey is ZDKAEUYLYCGSKT-UONOGXRCSA-N. The full InChI is InChI=1S/C15H18FNO/c16-12-5-1-4-11(10-12)14-8-2-6-13-7-3-9-15(18)17(13)14/h1,4-5,10,13-14H,2-3,6-9H2/t13-,14+/m0/s1.
What are the key properties of (6R,9aS)-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
(6R,9aS)-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one has a molecular weight of 247.31 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9aS)-6-(3-fluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is sourced from PubChem (CID 69071146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).