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

C20H19Cl2N3O2 — CID 10309741

IUPAC5-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(furan-2-yl)-1,2,4-oxadiazole
SMILESCN1C2CC[C@@H]1[C@H](c1nc(-c3ccco3)no1)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C20H19Cl2N3O2/c1-25-12-5-7-16(25)18(13(10-12)11-4-6-14(21)15(22)9-11)20-23-19(24-27-20)17-3-2-8-26-17/h2-4,6,8-9,12-13,16,18H,5,7,10H2,1H3/t12?,13-,16-,18-/m1/s1
InChIKeyVJFAUNVKEBBPNS-LOHSDJJTSA-N
MW404.30 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-(furan-2-yl)-1,2,4-oxadiazole

5-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(furan-2-yl)-1,2,4-oxadiazole (PubChem CID 10309741) has the molecular formula C20H19Cl2N3O2 and a molecular weight of 404.30 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-(furan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(furan-2-yl)-1,2,4-oxadiazole
PubChem CID10309741
Molecular FormulaC20H19Cl2N3O2
Molecular Weight404.30 g/mol
Exact Mass403.09
IUPAC Name5-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(furan-2-yl)-1,2,4-oxadiazole
SMILESCN1C2CC[C@@H]1[C@H](c1nc(-c3ccco3)no1)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C20H19Cl2N3O2/c1-25-12-5-7-16(25)18(13(10-12)11-4-6-14(21)15(22)9-11)20-23-19(24-27-20)17-3-2-8-26-17/h2-4,6,8-9,12-13,16,18H,5,7,10H2,1H3/t12?,13-,16-,18-/m1/s1
InChIKeyVJFAUNVKEBBPNS-LOHSDJJTSA-N
XLogP5.37
TPSA55.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.30
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(furan-2-yl)-1,2,4-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-(furan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(furan-2-yl)-1,2,4-oxadiazole (CID 10309741) is 5-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(furan-2-yl)-1,2,4-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-(furan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(furan-2-yl)-1,2,4-oxadiazole is CN1C2CC[C@@H]1[C@H](c1nc(-c3ccco3)no1)[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-(furan-2-yl)-1,2,4-oxadiazole?
The InChIKey is VJFAUNVKEBBPNS-LOHSDJJTSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2/c1-25-12-5-7-16(25)18(13(10-12)11-4-6-14(21)15(22)9-11)20-23-19(24-27-20)17-3-2-8-26-17/h2-4,6,8-9,12-13,16,18H,5,7,10H2,1H3/t12?,13-,16-,18-/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-(furan-2-yl)-1,2,4-oxadiazole?
5-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(furan-2-yl)-1,2,4-oxadiazole has a molecular weight of 404.30 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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-(furan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 10309741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).