(1S)-1-[2-[6-[(1S,8R)-5-(2-fluoro-6-methylphenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propan-1-ol

C26H24FN5O2 — CID 122677866

About (1S)-1-[2-[6-[(1S,8R)-5-(2-fluoro-6-methylphenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propan-1-ol

(1S)-1-[2-[6-[(1S,8R)-5-(2-fluoro-6-methylphenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propan-1-ol (PubChem CID 122677866) has the molecular formula C26H24FN5O2 and a molecular weight of 457.51 g/mol. Its IUPAC name is (1S)-1-[2-[6-[(1S,8R)-5-(2-fluoro-6-methylphenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propan-1-ol.

Molecular Properties

• Compound Name: (1S)-1-[2-[6-[(1S,8R)-5-(2-fluoro-6-methylphenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propan-1-ol
• PubChem CID: 122677866
• Molecular Formula: C26H24FN5O2
• Molecular Weight: 457.51 g/mol
• Exact Mass: 457.19
• IUPAC Name: (1S)-1-[2-[6-[(1S,8R)-5-(2-fluoro-6-methylphenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propan-1-ol
• SMILES: CC[C@H](O)c1coc(-c2cncc([C@]34CC[C@H](C3)c3cc(-c5c(C)cccc5F)nnc34)n2)n1
• InChI: InChI=1S/C26H24FN5O2/c1-3-21(33)20-13-34-25(30-20)19-11-28-12-22(29-19)26-8-7-15(10-26)16-9-18(31-32-24(16)26)23-14(2)5-4-6-17(23)27/h4-6,9,11-13,15,21,33H,3,7-8,10H2,1-2H3/t15-,21+,26+/m1/s1
• InChIKey: BQVYACPUKXIDME-MAYOSHEUSA-N
• XLogP: 5.05
• TPSA: 97.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.51
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[6-[(1S,8R)-5-(2-fluoro-6-methylphenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propan-1-ol?

The IUPAC name of (1S)-1-[2-[6-[(1S,8R)-5-(2-fluoro-6-methylphenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propan-1-ol (CID 122677866) is (1S)-1-[2-[6-[(1S,8R)-5-(2-fluoro-6-methylphenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propan-1-ol.

What is the SMILES notation for (1S)-1-[2-[6-[(1S,8R)-5-(2-fluoro-6-methylphenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propan-1-ol?

The canonical SMILES for (1S)-1-[2-[6-[(1S,8R)-5-(2-fluoro-6-methylphenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propan-1-ol is CC[C@H](O)c1coc(-c2cncc([C@]34CC[C@H](C3)c3cc(-c5c(C)cccc5F)nnc34)n2)n1.

What is the InChIKey of (1S)-1-[2-[6-[(1S,8R)-5-(2-fluoro-6-methylphenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propan-1-ol?

The InChIKey is BQVYACPUKXIDME-MAYOSHEUSA-N. The full InChI is InChI=1S/C26H24FN5O2/c1-3-21(33)20-13-34-25(30-20)19-11-28-12-22(29-19)26-8-7-15(10-26)16-9-18(31-32-24(16)26)23-14(2)5-4-6-17(23)27/h4-6,9,11-13,15,21,33H,3,7-8,10H2,1-2H3/t15-,21+,26+/m1/s1.

What are the key properties of (1S)-1-[2-[6-[(1S,8R)-5-(2-fluoro-6-methylphenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propan-1-ol?

(1S)-1-[2-[6-[(1S,8R)-5-(2-fluoro-6-methylphenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propan-1-ol has a molecular weight of 457.51 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[2-[6-[(1S,8R)-5-(2-fluoro-6-methylphenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propan-1-ol is sourced from PubChem (CID 122677866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).