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

C22H22ClN3O — CID 10249165

IUPAC5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2,4-oxadiazole
SMILESCN1[C@H]2CC[C@@H]1[C@@H](c1nc(-c3ccccc3)no1)[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C22H22ClN3O/c1-26-17-11-12-19(26)20(18(13-17)14-7-9-16(23)10-8-14)22-24-21(25-27-22)15-5-3-2-4-6-15/h2-10,17-20H,11-13H2,1H3/t17-,18+,19+,20-/m0/s1
InChIKeyMLEBXCGNNIYOSJ-NMLBUPMWSA-N
MW379.89 g/mol
LogP5.12
Rot. Bonds3

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

5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 10249165) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2,4-oxadiazole
PubChem CID10249165
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2,4-oxadiazole
SMILESCN1[C@H]2CC[C@@H]1[C@@H](c1nc(-c3ccccc3)no1)[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C22H22ClN3O/c1-26-17-11-12-19(26)20(18(13-17)14-7-9-16(23)10-8-14)22-24-21(25-27-22)15-5-3-2-4-6-15/h2-10,17-20H,11-13H2,1H3/t17-,18+,19+,20-/m0/s1
InChIKeyMLEBXCGNNIYOSJ-NMLBUPMWSA-N
XLogP5.12
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2,4-oxadiazole (CID 10249165) is 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2,4-oxadiazole is CN1[C@H]2CC[C@@H]1[C@@H](c1nc(-c3ccccc3)no1)[C@@H](c1ccc(Cl)cc1)C2.
What is the InChIKey of 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is MLEBXCGNNIYOSJ-NMLBUPMWSA-N. The full InChI is InChI=1S/C22H22ClN3O/c1-26-17-11-12-19(26)20(18(13-17)14-7-9-16(23)10-8-14)22-24-21(25-27-22)15-5-3-2-4-6-15/h2-10,17-20H,11-13H2,1H3/t17-,18+,19+,20-/m0/s1.
What are the key properties of 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2,4-oxadiazole?
5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 379.89 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 10249165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).