2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]xanthen-9-one

C20H19NO3 — CID 11461396

IUPAC2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]xanthen-9-one
SMILESO=c1c2ccccc2oc2ccc(O[C@H]3CN4CCC3CC4)cc12
InChIInChI=1S/C20H19NO3/c22-20-15-3-1-2-4-17(15)24-18-6-5-14(11-16(18)20)23-19-12-21-9-7-13(19)8-10-21/h1-6,11,13,19H,7-10,12H2/t19-/m0/s1
InChIKeyDDTQQCUNTFKPEG-IBGZPJMESA-N
MW321.38 g/mol
LogP3.42
Rot. Bonds2

About 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]xanthen-9-one

2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]xanthen-9-one (PubChem CID 11461396) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]xanthen-9-one.

Molecular Properties

Compound Name2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]xanthen-9-one
PubChem CID11461396
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]xanthen-9-one
SMILESO=c1c2ccccc2oc2ccc(O[C@H]3CN4CCC3CC4)cc12
InChIInChI=1S/C20H19NO3/c22-20-15-3-1-2-4-17(15)24-18-6-5-14(11-16(18)20)23-19-12-21-9-7-13(19)8-10-21/h1-6,11,13,19H,7-10,12H2/t19-/m0/s1
InChIKeyDDTQQCUNTFKPEG-IBGZPJMESA-N
XLogP3.42
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]xanthen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]xanthen-9-one?
The IUPAC name of 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]xanthen-9-one (CID 11461396) is 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]xanthen-9-one.
What is the SMILES notation for 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]xanthen-9-one?
The canonical SMILES for 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]xanthen-9-one is O=c1c2ccccc2oc2ccc(O[C@H]3CN4CCC3CC4)cc12.
What is the InChIKey of 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]xanthen-9-one?
The InChIKey is DDTQQCUNTFKPEG-IBGZPJMESA-N. The full InChI is InChI=1S/C20H19NO3/c22-20-15-3-1-2-4-17(15)24-18-6-5-14(11-16(18)20)23-19-12-21-9-7-13(19)8-10-21/h1-6,11,13,19H,7-10,12H2/t19-/m0/s1.
What are the key properties of 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]xanthen-9-one?
2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]xanthen-9-one has a molecular weight of 321.38 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]xanthen-9-one is sourced from PubChem (CID 11461396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).