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

C22H23Cl2N3O — CID 57283119

IUPAC5-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-2H-1,3,4-oxadiazole
SMILESCN1C2CC[C@@H]1[C@H](C1=NN(c3ccccc3)CO1)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C22H23Cl2N3O/c1-26-16-8-10-20(26)21(17(12-16)14-7-9-18(23)19(24)11-14)22-25-27(13-28-22)15-5-3-2-4-6-15/h2-7,9,11,16-17,20-21H,8,10,12-13H2,1H3/t16?,17-,20-,21-/m1/s1
InChIKeyWNDVPEAZYFEVGB-HCKVJRNASA-N
MW416.35 g/mol
LogP5.37
Rot. Bonds3

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

5-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-2H-1,3,4-oxadiazole (PubChem CID 57283119) has the molecular formula C22H23Cl2N3O and a molecular weight of 416.35 g/mol. Its IUPAC name is 5-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-2H-1,3,4-oxadiazole.

Molecular Properties

Compound Name5-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-2H-1,3,4-oxadiazole
PubChem CID57283119
Molecular FormulaC22H23Cl2N3O
Molecular Weight416.35 g/mol
Exact Mass415.12
IUPAC Name5-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-2H-1,3,4-oxadiazole
SMILESCN1C2CC[C@@H]1[C@H](C1=NN(c3ccccc3)CO1)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C22H23Cl2N3O/c1-26-16-8-10-20(26)21(17(12-16)14-7-9-18(23)19(24)11-14)22-25-27(13-28-22)15-5-3-2-4-6-15/h2-7,9,11,16-17,20-21H,8,10,12-13H2,1H3/t16?,17-,20-,21-/m1/s1
InChIKeyWNDVPEAZYFEVGB-HCKVJRNASA-N
XLogP5.37
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.35
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-2H-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-2H-1,3,4-oxadiazole?
The IUPAC name of 5-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-2H-1,3,4-oxadiazole (CID 57283119) is 5-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-2H-1,3,4-oxadiazole.
What is the SMILES notation for 5-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-2H-1,3,4-oxadiazole?
The canonical SMILES for 5-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-2H-1,3,4-oxadiazole is CN1C2CC[C@@H]1[C@H](C1=NN(c3ccccc3)CO1)[C@@H](c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of 5-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-2H-1,3,4-oxadiazole?
The InChIKey is WNDVPEAZYFEVGB-HCKVJRNASA-N. The full InChI is InChI=1S/C22H23Cl2N3O/c1-26-16-8-10-20(26)21(17(12-16)14-7-9-18(23)19(24)11-14)22-25-27(13-28-22)15-5-3-2-4-6-15/h2-7,9,11,16-17,20-21H,8,10,12-13H2,1H3/t16?,17-,20-,21-/m1/s1.
What are the key properties of 5-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-2H-1,3,4-oxadiazole?
5-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-2H-1,3,4-oxadiazole has a molecular weight of 416.35 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-2H-1,3,4-oxadiazole is sourced from PubChem (CID 57283119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).