(6S,8S,9aR)-8-hydroxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one

C15H16F3NO2 — CID 69074559

IUPAC(6S,8S,9aR)-8-hydroxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESO=C1CCC[C@@H]2C[C@H](O)C[C@@H](c3cc(F)c(F)c(F)c3)N12
InChIInChI=1S/C15H16F3NO2/c16-11-4-8(5-12(17)15(11)18)13-7-10(20)6-9-2-1-3-14(21)19(9)13/h4-5,9-10,13,20H,1-3,6-7H2/t9-,10+,13+/m1/s1
InChIKeyAJJLBDOFPGHRBL-NRUUGDAUSA-N
MW299.29 g/mol
LogP2.68
Rot. Bonds1

About (6S,8S,9aR)-8-hydroxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one

(6S,8S,9aR)-8-hydroxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (PubChem CID 69074559) has the molecular formula C15H16F3NO2 and a molecular weight of 299.29 g/mol. Its IUPAC name is (6S,8S,9aR)-8-hydroxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.

Molecular Properties

Compound Name(6S,8S,9aR)-8-hydroxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
PubChem CID69074559
Molecular FormulaC15H16F3NO2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Name(6S,8S,9aR)-8-hydroxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESO=C1CCC[C@@H]2C[C@H](O)C[C@@H](c3cc(F)c(F)c(F)c3)N12
InChIInChI=1S/C15H16F3NO2/c16-11-4-8(5-12(17)15(11)18)13-7-10(20)6-9-2-1-3-14(21)19(9)13/h4-5,9-10,13,20H,1-3,6-7H2/t9-,10+,13+/m1/s1
InChIKeyAJJLBDOFPGHRBL-NRUUGDAUSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,8S,9aR)-8-hydroxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The IUPAC name of (6S,8S,9aR)-8-hydroxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (CID 69074559) is (6S,8S,9aR)-8-hydroxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.
What is the SMILES notation for (6S,8S,9aR)-8-hydroxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The canonical SMILES for (6S,8S,9aR)-8-hydroxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is O=C1CCC[C@@H]2C[C@H](O)C[C@@H](c3cc(F)c(F)c(F)c3)N12.
What is the InChIKey of (6S,8S,9aR)-8-hydroxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The InChIKey is AJJLBDOFPGHRBL-NRUUGDAUSA-N. The full InChI is InChI=1S/C15H16F3NO2/c16-11-4-8(5-12(17)15(11)18)13-7-10(20)6-9-2-1-3-14(21)19(9)13/h4-5,9-10,13,20H,1-3,6-7H2/t9-,10+,13+/m1/s1.
What are the key properties of (6S,8S,9aR)-8-hydroxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
(6S,8S,9aR)-8-hydroxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one has a molecular weight of 299.29 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S,9aR)-8-hydroxy-6-(3,4,5-trifluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is sourced from PubChem (CID 69074559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).