5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole

C23H24ClN3O2 — CID 46877981

IUPAC5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C3C4CC[C@H](C[C@@H]3c3ccc(Cl)cc3)N4C)n2)cc1
InChIInChI=1S/C23H24ClN3O2/c1-27-17-9-12-20(27)21(19(13-17)14-3-7-16(24)8-4-14)23-25-22(26-29-23)15-5-10-18(28-2)11-6-15/h3-8,10-11,17,19-21H,9,12-13H2,1-2H3/t17-,19-,20?,21?/m1/s1
InChIKeyUHKLODIEZLNQLP-IDGBJLRDSA-N
MW409.92 g/mol
LogP5.13
Rot. Bonds4

About 5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole

5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 46877981) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID46877981
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C3C4CC[C@H](C[C@@H]3c3ccc(Cl)cc3)N4C)n2)cc1
InChIInChI=1S/C23H24ClN3O2/c1-27-17-9-12-20(27)21(19(13-17)14-3-7-16(24)8-4-14)23-25-22(26-29-23)15-5-10-18(28-2)11-6-15/h3-8,10-11,17,19-21H,9,12-13H2,1-2H3/t17-,19-,20?,21?/m1/s1
InChIKeyUHKLODIEZLNQLP-IDGBJLRDSA-N
XLogP5.13
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.92
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole (CID 46877981) is 5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(C3C4CC[C@H](C[C@@H]3c3ccc(Cl)cc3)N4C)n2)cc1.
What is the InChIKey of 5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is UHKLODIEZLNQLP-IDGBJLRDSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-27-17-9-12-20(27)21(19(13-17)14-3-7-16(24)8-4-14)23-25-22(26-29-23)15-5-10-18(28-2)11-6-15/h3-8,10-11,17,19-21H,9,12-13H2,1-2H3/t17-,19-,20?,21?/m1/s1.
What are the key properties of 5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 409.92 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 46877981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).