[(6S,9aR)-6-(3-fluorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]phosphonic acid

C15H19FNO4P — CID 69284919

IUPAC[(6S,9aR)-6-(3-fluorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]phosphonic acid
SMILESO=C1C(P(=O)(O)O)CC[C@H]2CCC[C@@H](c3cccc(F)c3)N12
InChIInChI=1S/C15H19FNO4P/c16-11-4-1-3-10(9-11)13-6-2-5-12-7-8-14(22(19,20)21)15(18)17(12)13/h1,3-4,9,12-14H,2,5-8H2,(H2,19,20,21)/t12-,13+,14?/m1/s1
InChIKeyWBQADFNFYLPGDB-AMIUJLCOSA-N
MW327.29 g/mol
LogP2.59
Rot. Bonds2

About [(6S,9aR)-6-(3-fluorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]phosphonic acid

[(6S,9aR)-6-(3-fluorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]phosphonic acid (PubChem CID 69284919) has the molecular formula C15H19FNO4P and a molecular weight of 327.29 g/mol. Its IUPAC name is [(6S,9aR)-6-(3-fluorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]phosphonic acid.

Molecular Properties

Compound Name[(6S,9aR)-6-(3-fluorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]phosphonic acid
PubChem CID69284919
Molecular FormulaC15H19FNO4P
Molecular Weight327.29 g/mol
Exact Mass327.10
IUPAC Name[(6S,9aR)-6-(3-fluorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]phosphonic acid
SMILESO=C1C(P(=O)(O)O)CC[C@H]2CCC[C@@H](c3cccc(F)c3)N12
InChIInChI=1S/C15H19FNO4P/c16-11-4-1-3-10(9-11)13-6-2-5-12-7-8-14(22(19,20)21)15(18)17(12)13/h1,3-4,9,12-14H,2,5-8H2,(H2,19,20,21)/t12-,13+,14?/m1/s1
InChIKeyWBQADFNFYLPGDB-AMIUJLCOSA-N
XLogP2.59
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3S,8aS)-3-(3-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid
CID 69286860
[(3S,8aS)-3-(2,5-difluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid
CID 69284930
3-cyclobutyl-2-(3-fluorophenyl)-5-methylimidazolidin-4-one
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3-cyclopropyl-2-(3-fluorophenyl)-5-methylimidazolidin-4-one
CID 83242288
3-cyclohexyl-2-(3-fluorophenyl)imidazolidin-4-one
CID 83243222
3-cyclobutyl-5-ethyl-2-(3-fluorophenyl)-5-methylimidazolidin-4-one
CID 83254488
(8S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 134600838
(5R,8S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 134600854
3-amino-5-(3-fluorophenyl)-1-methylpyrrolidin-2-one
CID 121209523
2-(3-fluorophenyl)piperidine-1-carboxamide
CID 141445896
(2S)-2-(3-fluorophenyl)-N-propylpyrrolidine-1-carboxamide
CID 95053549
(2S,5R,8S)-2-(difluoromethyl)-2-ethyl-5-(3-fluorophenyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 134600495

Frequently Asked Questions

What is the IUPAC name of [(6S,9aR)-6-(3-fluorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]phosphonic acid?
The IUPAC name of [(6S,9aR)-6-(3-fluorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]phosphonic acid (CID 69284919) is [(6S,9aR)-6-(3-fluorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]phosphonic acid.
What is the SMILES notation for [(6S,9aR)-6-(3-fluorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]phosphonic acid?
The canonical SMILES for [(6S,9aR)-6-(3-fluorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]phosphonic acid is O=C1C(P(=O)(O)O)CC[C@H]2CCC[C@@H](c3cccc(F)c3)N12.
What is the InChIKey of [(6S,9aR)-6-(3-fluorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]phosphonic acid?
The InChIKey is WBQADFNFYLPGDB-AMIUJLCOSA-N. The full InChI is InChI=1S/C15H19FNO4P/c16-11-4-1-3-10(9-11)13-6-2-5-12-7-8-14(22(19,20)21)15(18)17(12)13/h1,3-4,9,12-14H,2,5-8H2,(H2,19,20,21)/t12-,13+,14?/m1/s1.
What are the key properties of [(6S,9aR)-6-(3-fluorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]phosphonic acid?
[(6S,9aR)-6-(3-fluorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]phosphonic acid has a molecular weight of 327.29 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,9aR)-6-(3-fluorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]phosphonic acid is sourced from PubChem (CID 69284919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).