5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazole

C13H12Cl2N4O — CID 79782946

IUPAC5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazole
SMILESClc1cnc(-c2noc(C3CC4CCC3N4)n2)c(Cl)c1
InChIInChI=1S/C13H12Cl2N4O/c14-6-3-9(15)11(16-5-6)12-18-13(20-19-12)8-4-7-1-2-10(8)17-7/h3,5,7-8,10,17H,1-2,4H2
InChIKeyIVMQVMOJYLDPEB-UHFFFAOYSA-N
MW311.17 g/mol
LogP3.05
Rot. Bonds2

About 5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazole

5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazole (PubChem CID 79782946) has the molecular formula C13H12Cl2N4O and a molecular weight of 311.17 g/mol. Its IUPAC name is 5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazole
PubChem CID79782946
Molecular FormulaC13H12Cl2N4O
Molecular Weight311.17 g/mol
Exact Mass310.04
IUPAC Name5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazole
SMILESClc1cnc(-c2noc(C3CC4CCC3N4)n2)c(Cl)c1
InChIInChI=1S/C13H12Cl2N4O/c14-6-3-9(15)11(16-5-6)12-18-13(20-19-12)8-4-7-1-2-10(8)17-7/h3,5,7-8,10,17H,1-2,4H2
InChIKeyIVMQVMOJYLDPEB-UHFFFAOYSA-N
XLogP3.05
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazole (CID 79782946) is 5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazole is Clc1cnc(-c2noc(C3CC4CCC3N4)n2)c(Cl)c1.
What is the InChIKey of 5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazole?
The InChIKey is IVMQVMOJYLDPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4O/c14-6-3-9(15)11(16-5-6)12-18-13(20-19-12)8-4-7-1-2-10(8)17-7/h3,5,7-8,10,17H,1-2,4H2.
What are the key properties of 5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazole?
5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazole has a molecular weight of 311.17 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazole is sourced from PubChem (CID 79782946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).