5-tert-butyl-3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,2-oxazole

C28H27F2N5O — CID 158017226

About 5-tert-butyl-3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,2-oxazole

5-tert-butyl-3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,2-oxazole (PubChem CID 158017226) has the molecular formula C28H27F2N5O and a molecular weight of 487.55 g/mol. Its IUPAC name is 5-tert-butyl-3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-tert-butyl-3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,2-oxazole
• PubChem CID: 158017226
• Molecular Formula: C28H27F2N5O
• Molecular Weight: 487.55 g/mol
• Exact Mass: 487.22
• IUPAC Name: 5-tert-butyl-3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,2-oxazole
• SMILES: CC(C)(C)c1cc(-c2cncc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)no1
• InChI: InChI=1S/C28H27F2N5O/c1-26(2,3)23-12-19(35-36-23)21-13-31-14-22(32-21)28-10-9-16(27(28,4)5)15-11-20(33-34-25(15)28)24-17(29)7-6-8-18(24)30/h6-8,11-14,16H,9-10H2,1-5H3/t16-,28-/m0/s1
• InChIKey: GVNCVILBQYJFBR-OLRZCDJHSA-N
• XLogP: 6.37
• TPSA: 77.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.55
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-tert-butyl-3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,2-oxazole (CID 158017226) is 5-tert-butyl-3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,2-oxazole.

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

The canonical SMILES for 5-tert-butyl-3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,2-oxazole is CC(C)(C)c1cc(-c2cncc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)no1.

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

The InChIKey is GVNCVILBQYJFBR-OLRZCDJHSA-N. The full InChI is InChI=1S/C28H27F2N5O/c1-26(2,3)23-12-19(35-36-23)21-13-31-14-22(32-21)28-10-9-16(27(28,4)5)15-11-20(33-34-25(15)28)24-17(29)7-6-8-18(24)30/h6-8,11-14,16H,9-10H2,1-5H3/t16-,28-/m0/s1.

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

5-tert-butyl-3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,2-oxazole has a molecular weight of 487.55 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,2-oxazole is sourced from PubChem (CID 158017226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).