[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate

C21H24FN3O3 — CID 58557009

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate
SMILESCOc1ccc(C(Nc2cccc(F)c2)C(=O)O[C@H]2CN3CCC2CC3)cn1
InChIInChI=1S/C21H24FN3O3/c1-27-19-6-5-15(12-23-19)20(24-17-4-2-3-16(22)11-17)21(26)28-18-13-25-9-7-14(18)8-10-25/h2-6,11-12,14,18,20,24H,7-10,13H2,1H3/t18-,20?/m0/s1
InChIKeyOCPDNIVCKWSGLM-LROBGIAVSA-N
MW385.44 g/mol
LogP3.02
Rot. Bonds6

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate (PubChem CID 58557009) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate
PubChem CID58557009
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate
SMILESCOc1ccc(C(Nc2cccc(F)c2)C(=O)O[C@H]2CN3CCC2CC3)cn1
InChIInChI=1S/C21H24FN3O3/c1-27-19-6-5-15(12-23-19)20(24-17-4-2-3-16(22)11-17)21(26)28-18-13-25-9-7-14(18)8-10-25/h2-6,11-12,14,18,20,24H,7-10,13H2,1H3/t18-,20?/m0/s1
InChIKeyOCPDNIVCKWSGLM-LROBGIAVSA-N
XLogP3.02
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate (CID 58557009) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate is COc1ccc(C(Nc2cccc(F)c2)C(=O)O[C@H]2CN3CCC2CC3)cn1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate?
The InChIKey is OCPDNIVCKWSGLM-LROBGIAVSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-27-19-6-5-15(12-23-19)20(24-17-4-2-3-16(22)11-17)21(26)28-18-13-25-9-7-14(18)8-10-25/h2-6,11-12,14,18,20,24H,7-10,13H2,1H3/t18-,20?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate has a molecular weight of 385.44 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(6-methoxy-3-pyridinyl)acetate is sourced from PubChem (CID 58557009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).