2-[2-[6-[(1S,8R)-5-(2-fluorophenyl)-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]propan-2-ol

C27H26FN5O2 — CID 135288398

About 2-[2-[6-[(1S,8R)-5-(2-fluorophenyl)-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]propan-2-ol

2-[2-[6-[(1S,8R)-5-(2-fluorophenyl)-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]propan-2-ol (PubChem CID 135288398) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-[2-[6-[(1S,8R)-5-(2-fluorophenyl)-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]propan-2-ol.

Molecular Properties

• Compound Name: 2-[2-[6-[(1S,8R)-5-(2-fluorophenyl)-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]propan-2-ol
• PubChem CID: 135288398
• Molecular Formula: C27H26FN5O2
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.21
• IUPAC Name: 2-[2-[6-[(1S,8R)-5-(2-fluorophenyl)-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]propan-2-ol
• SMILES: CC(C)(O)c1coc(-c2cncc([C@@]34CC[C@@H](c5cc(-c6ccccc6F)nnc53)C4(C)C)n2)n1
• InChI: InChI=1S/C27H26FN5O2/c1-25(2)17-9-10-27(25,23-16(17)11-19(32-33-23)15-7-5-6-8-18(15)28)21-13-29-12-20(30-21)24-31-22(14-35-24)26(3,4)34/h5-8,11-14,17,34H,9-10H2,1-4H3/t17-,27-/m0/s1
• InChIKey: PMAWNEXFWZLDKW-SOKVYYICSA-N
• XLogP: 5.16
• TPSA: 97.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	5.16
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-fluorophenyl)-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]propan-2-ol?

The IUPAC name of 2-[2-[6-[(1S,8R)-5-(2-fluorophenyl)-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]propan-2-ol (CID 135288398) is 2-[2-[6-[(1S,8R)-5-(2-fluorophenyl)-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]propan-2-ol.

What is the SMILES notation for 2-[2-[6-[(1S,8R)-5-(2-fluorophenyl)-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]propan-2-ol?

The canonical SMILES for 2-[2-[6-[(1S,8R)-5-(2-fluorophenyl)-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]propan-2-ol is CC(C)(O)c1coc(-c2cncc([C@@]34CC[C@@H](c5cc(-c6ccccc6F)nnc53)C4(C)C)n2)n1.

What is the InChIKey of 2-[2-[6-[(1S,8R)-5-(2-fluorophenyl)-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]propan-2-ol?

The InChIKey is PMAWNEXFWZLDKW-SOKVYYICSA-N. The full InChI is InChI=1S/C27H26FN5O2/c1-25(2)17-9-10-27(25,23-16(17)11-19(32-33-23)15-7-5-6-8-18(15)28)21-13-29-12-20(30-21)24-31-22(14-35-24)26(3,4)34/h5-8,11-14,17,34H,9-10H2,1-4H3/t17-,27-/m0/s1.

What are the key properties of 2-[2-[6-[(1S,8R)-5-(2-fluorophenyl)-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]propan-2-ol?

2-[2-[6-[(1S,8R)-5-(2-fluorophenyl)-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]propan-2-ol has a molecular weight of 471.54 g/mol, XLogP of 5.16, 4 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-fluorophenyl)-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]propan-2-ol is sourced from PubChem (CID 135288398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).