2-[2-[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]-1,3-oxazol-4-yl]-N-(2-methylpropyl)acetamide

C30H30F2N6O2 — CID 158052072

About 2-[2-[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]-1,3-oxazol-4-yl]-N-(2-methylpropyl)acetamide

2-[2-[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]-1,3-oxazol-4-yl]-N-(2-methylpropyl)acetamide (PubChem CID 158052072) has the molecular formula C30H30F2N6O2 and a molecular weight of 544.61 g/mol. Its IUPAC name is 2-[2-[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]-1,3-oxazol-4-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[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]-1,3-oxazol-4-yl]-N-(2-methylpropyl)acetamide
• PubChem CID: 158052072
• Molecular Formula: C30H30F2N6O2
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.24
• IUPAC Name: 2-[2-[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]-1,3-oxazol-4-yl]-N-(2-methylpropyl)acetamide
• SMILES: CC(C)CNC(=O)Cc1coc(-c2cncc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1
• InChI: InChI=1S/C30H30F2N6O2/c1-16(2)12-34-25(39)10-17-15-40-28(35-17)23-13-33-14-24(36-23)30-9-8-19(29(30,3)4)18-11-22(37-38-27(18)30)26-20(31)6-5-7-21(26)32/h5-7,11,13-16,19H,8-10,12H2,1-4H3,(H,34,39)/t19-,30-/m0/s1
• InChIKey: BANUKYXKXCNNRG-ADSBAMQRSA-N
• XLogP: 5.38
• TPSA: 106.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[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]-1,3-oxazol-4-yl]-N-(2-methylpropyl)acetamide?

The IUPAC name of 2-[2-[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]-1,3-oxazol-4-yl]-N-(2-methylpropyl)acetamide (CID 158052072) is 2-[2-[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]-1,3-oxazol-4-yl]-N-(2-methylpropyl)acetamide.

What is the SMILES notation for 2-[2-[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]-1,3-oxazol-4-yl]-N-(2-methylpropyl)acetamide?

The canonical SMILES for 2-[2-[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]-1,3-oxazol-4-yl]-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)Cc1coc(-c2cncc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1.

What is the InChIKey of 2-[2-[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]-1,3-oxazol-4-yl]-N-(2-methylpropyl)acetamide?

The InChIKey is BANUKYXKXCNNRG-ADSBAMQRSA-N. The full InChI is InChI=1S/C30H30F2N6O2/c1-16(2)12-34-25(39)10-17-15-40-28(35-17)23-13-33-14-24(36-23)30-9-8-19(29(30,3)4)18-11-22(37-38-27(18)30)26-20(31)6-5-7-21(26)32/h5-7,11,13-16,19H,8-10,12H2,1-4H3,(H,34,39)/t19-,30-/m0/s1.

What are the key properties of 2-[2-[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]-1,3-oxazol-4-yl]-N-(2-methylpropyl)acetamide?

2-[2-[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]-1,3-oxazol-4-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 544.61 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[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]-1,3-oxazol-4-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 158052072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).