5-[3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole

C17H20IN3O — CID 22896755

IUPAC5-[3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(C2C(c3ccc(I)cc3)CC3CCC2N3C)n1
InChIInChI=1S/C17H20IN3O/c1-10-19-17(22-20-10)16-14(11-3-5-12(18)6-4-11)9-13-7-8-15(16)21(13)2/h3-6,13-16H,7-9H2,1-2H3
InChIKeyXBJWPLQOKFTMIG-UHFFFAOYSA-N
MW409.27 g/mol
LogP3.72
Rot. Bonds2

About 5-[3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole

5-[3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 22896755) has the molecular formula C17H20IN3O and a molecular weight of 409.27 g/mol. Its IUPAC name is 5-[3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole
PubChem CID22896755
Molecular FormulaC17H20IN3O
Molecular Weight409.27 g/mol
Exact Mass409.07
IUPAC Name5-[3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(C2C(c3ccc(I)cc3)CC3CCC2N3C)n1
InChIInChI=1S/C17H20IN3O/c1-10-19-17(22-20-10)16-14(11-3-5-12(18)6-4-11)9-13-7-8-15(16)21(13)2/h3-6,13-16H,7-9H2,1-2H3
InChIKeyXBJWPLQOKFTMIG-UHFFFAOYSA-N
XLogP3.72
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole (CID 22896755) is 5-[3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole is Cc1noc(C2C(c3ccc(I)cc3)CC3CCC2N3C)n1.
What is the InChIKey of 5-[3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is XBJWPLQOKFTMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20IN3O/c1-10-19-17(22-20-10)16-14(11-3-5-12(18)6-4-11)9-13-7-8-15(16)21(13)2/h3-6,13-16H,7-9H2,1-2H3.
What are the key properties of 5-[3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole?
5-[3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 409.27 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 22896755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).