2-[(3-amino-5-chloro-2-pyridinyl)oxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone

C20H21ClFN3O3 — CID 10431423

IUPAC2-[(3-amino-5-chloro-2-pyridinyl)oxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESNc1cc(Cl)cnc1OCC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(F)cc1)C2
InChIInChI=1S/C20H21ClFN3O3/c21-12-7-18(23)20(24-10-12)27-11-19(26)25-14-3-4-15(25)9-17(8-14)28-16-5-1-13(22)2-6-16/h1-2,5-7,10,14-15,17H,3-4,8-9,11,23H2/t14-,15+,17?
InChIKeyDNXOZTZSNTZFFW-FKEKPDDDSA-N
MW405.86 g/mol
LogP3.44
Rot. Bonds5

About 2-[(3-amino-5-chloro-2-pyridinyl)oxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone

2-[(3-amino-5-chloro-2-pyridinyl)oxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone (PubChem CID 10431423) has the molecular formula C20H21ClFN3O3 and a molecular weight of 405.86 g/mol. Its IUPAC name is 2-[(3-amino-5-chloro-2-pyridinyl)oxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone.

Molecular Properties

Compound Name2-[(3-amino-5-chloro-2-pyridinyl)oxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone
PubChem CID10431423
Molecular FormulaC20H21ClFN3O3
Molecular Weight405.86 g/mol
Exact Mass405.13
IUPAC Name2-[(3-amino-5-chloro-2-pyridinyl)oxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESNc1cc(Cl)cnc1OCC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(F)cc1)C2
InChIInChI=1S/C20H21ClFN3O3/c21-12-7-18(23)20(24-10-12)27-11-19(26)25-14-3-4-15(25)9-17(8-14)28-16-5-1-13(22)2-6-16/h1-2,5-7,10,14-15,17H,3-4,8-9,11,23H2/t14-,15+,17?
InChIKeyDNXOZTZSNTZFFW-FKEKPDDDSA-N
XLogP3.44
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-5-chloro-2-pyridinyl)oxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The IUPAC name of 2-[(3-amino-5-chloro-2-pyridinyl)oxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone (CID 10431423) is 2-[(3-amino-5-chloro-2-pyridinyl)oxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone.
What is the SMILES notation for 2-[(3-amino-5-chloro-2-pyridinyl)oxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The canonical SMILES for 2-[(3-amino-5-chloro-2-pyridinyl)oxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone is Nc1cc(Cl)cnc1OCC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(F)cc1)C2.
What is the InChIKey of 2-[(3-amino-5-chloro-2-pyridinyl)oxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The InChIKey is DNXOZTZSNTZFFW-FKEKPDDDSA-N. The full InChI is InChI=1S/C20H21ClFN3O3/c21-12-7-18(23)20(24-10-12)27-11-19(26)25-14-3-4-15(25)9-17(8-14)28-16-5-1-13(22)2-6-16/h1-2,5-7,10,14-15,17H,3-4,8-9,11,23H2/t14-,15+,17?.
What are the key properties of 2-[(3-amino-5-chloro-2-pyridinyl)oxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
2-[(3-amino-5-chloro-2-pyridinyl)oxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone has a molecular weight of 405.86 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-5-chloro-2-pyridinyl)oxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone is sourced from PubChem (CID 10431423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).