(7R,8R,8aS)-7-(hydroxymethyl)-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C15H19NO2Se — CID 15870485

IUPAC(7R,8R,8aS)-7-(hydroxymethyl)-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESO=C1C[C@H](CO)[C@@H]([Se]c2ccccc2)[C@@H]2CCCN12
InChIInChI=1S/C15H19NO2Se/c17-10-11-9-14(18)16-8-4-7-13(16)15(11)19-12-5-2-1-3-6-12/h1-3,5-6,11,13,15,17H,4,7-10H2/t11-,13+,15-/m1/s1
InChIKeySXISWVAUNJRNPF-OSAQELSMSA-N
MW324.28 g/mol
LogP0.81
Rot. Bonds3

About (7R,8R,8aS)-7-(hydroxymethyl)-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

(7R,8R,8aS)-7-(hydroxymethyl)-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 15870485) has the molecular formula C15H19NO2Se and a molecular weight of 324.28 g/mol. Its IUPAC name is (7R,8R,8aS)-7-(hydroxymethyl)-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(7R,8R,8aS)-7-(hydroxymethyl)-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID15870485
Molecular FormulaC15H19NO2Se
Molecular Weight324.28 g/mol
Exact Mass325.06
IUPAC Name(7R,8R,8aS)-7-(hydroxymethyl)-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESO=C1C[C@H](CO)[C@@H]([Se]c2ccccc2)[C@@H]2CCCN12
InChIInChI=1S/C15H19NO2Se/c17-10-11-9-14(18)16-8-4-7-13(16)15(11)19-12-5-2-1-3-6-12/h1-3,5-6,11,13,15,17H,4,7-10H2/t11-,13+,15-/m1/s1
InChIKeySXISWVAUNJRNPF-OSAQELSMSA-N
XLogP0.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopentylethanone
CID 118738658
1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylic acid
CID 69404921
(3S)-7-benzyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 134980565
1-(4-fluorophenyl)-7-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 143583408
(6R,7S,8aR)-7-hydroxy-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 5323922
ethyl (7R,8R,8aS)-4-methyl-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-4-ium-7-carboxylate chloride
CID 11048001
ethyl (7R,8R,8aS)-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate
CID 11810667
(6S,7R,8aS)-7-hydroxy-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 21626372
(6R)-1-(4-hydroxybutyl)-6-(3-hydroxy-4-phenylbutyl)piperidin-2-one
CID 69145085
1-(4-hydroxybutyl)-6-[(3R)-3-hydroxy-4-phenylbutyl]piperidin-2-one
CID 173142935
ethyl (7R,8R,8aS)-4-methyl-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-4-ium-7-carboxylate
CID 11048002
(7R,8S,8aS)-8a-hydroxy-8-methyl-7-phenyl-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 11579641

Frequently Asked Questions

What is the IUPAC name of (7R,8R,8aS)-7-(hydroxymethyl)-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (7R,8R,8aS)-7-(hydroxymethyl)-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 15870485) is (7R,8R,8aS)-7-(hydroxymethyl)-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (7R,8R,8aS)-7-(hydroxymethyl)-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (7R,8R,8aS)-7-(hydroxymethyl)-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is O=C1C[C@H](CO)[C@@H]([Se]c2ccccc2)[C@@H]2CCCN12.
What is the InChIKey of (7R,8R,8aS)-7-(hydroxymethyl)-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is SXISWVAUNJRNPF-OSAQELSMSA-N. The full InChI is InChI=1S/C15H19NO2Se/c17-10-11-9-14(18)16-8-4-7-13(16)15(11)19-12-5-2-1-3-6-12/h1-3,5-6,11,13,15,17H,4,7-10H2/t11-,13+,15-/m1/s1.
What are the key properties of (7R,8R,8aS)-7-(hydroxymethyl)-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(7R,8R,8aS)-7-(hydroxymethyl)-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 324.28 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,8aS)-7-(hydroxymethyl)-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 15870485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).