2-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]-5-ethyl-1,3,4-oxadiazole

C26H23F2N5O — CID 158566073

About 2-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]-5-ethyl-1,3,4-oxadiazole

2-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]-5-ethyl-1,3,4-oxadiazole (PubChem CID 158566073) has the molecular formula C26H23F2N5O and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]-5-ethyl-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]-5-ethyl-1,3,4-oxadiazole
• PubChem CID: 158566073
• Molecular Formula: C26H23F2N5O
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.19
• IUPAC Name: 2-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]-5-ethyl-1,3,4-oxadiazole
• SMILES: CCc1nnc(-c2ccnc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)c2)o1
• InChI: InChI=1S/C26H23F2N5O/c1-4-21-31-33-24(34-21)14-9-11-29-20(12-14)26-10-8-16(25(26,2)3)15-13-19(30-32-23(15)26)22-17(27)6-5-7-18(22)28/h5-7,9,11-13,16H,4,8,10H2,1-3H3/t16-,26-/m0/s1
• InChIKey: NWBRMLOUWSQRFX-QMTYFTJSSA-N
• XLogP: 5.63
• TPSA: 77.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.50
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]-5-ethyl-1,3,4-oxadiazole?

The IUPAC name of 2-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]-5-ethyl-1,3,4-oxadiazole (CID 158566073) is 2-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]-5-ethyl-1,3,4-oxadiazole.

What is the SMILES notation for 2-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]-5-ethyl-1,3,4-oxadiazole?

The canonical SMILES for 2-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]-5-ethyl-1,3,4-oxadiazole is CCc1nnc(-c2ccnc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)c2)o1.

What is the InChIKey of 2-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]-5-ethyl-1,3,4-oxadiazole?

The InChIKey is NWBRMLOUWSQRFX-QMTYFTJSSA-N. The full InChI is InChI=1S/C26H23F2N5O/c1-4-21-31-33-24(34-21)14-9-11-29-20(12-14)26-10-8-16(25(26,2)3)15-13-19(30-32-23(15)26)22-17(27)6-5-7-18(22)28/h5-7,9,11-13,16H,4,8,10H2,1-3H3/t16-,26-/m0/s1.

What are the key properties of 2-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]-5-ethyl-1,3,4-oxadiazole?

2-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]-5-ethyl-1,3,4-oxadiazole has a molecular weight of 459.50 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]-5-ethyl-1,3,4-oxadiazole is sourced from PubChem (CID 158566073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).