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

C27H25F2N5O2 — CID 122677874

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

3-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]pentan-3-ol (PubChem CID 122677874) has the molecular formula C27H25F2N5O2 and a molecular weight of 489.53 g/mol. Its IUPAC name is 3-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]pentan-3-ol.

Molecular Properties

• Compound Name: 3-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]pentan-3-ol
• PubChem CID: 122677874
• Molecular Formula: C27H25F2N5O2
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.20
• IUPAC Name: 3-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]pentan-3-ol
• SMILES: CCC(O)(CC)c1coc(-c2cncc([C@]34CC[C@H](C3)c3cc(-c5c(F)cccc5F)nnc34)n2)n1
• InChI: InChI=1S/C27H25F2N5O2/c1-3-27(35,4-2)22-14-36-25(32-22)20-12-30-13-21(31-20)26-9-8-15(11-26)16-10-19(33-34-24(16)26)23-17(28)6-5-7-18(23)29/h5-7,10,12-15,35H,3-4,8-9,11H2,1-2H3/t15-,26+/m1/s1
• InChIKey: MBONAXPWPJFDNY-WZQKQDCOSA-N
• XLogP: 5.44
• TPSA: 97.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]pentan-3-ol (CID 122677874) is 3-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]pentan-3-ol.

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

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

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

The InChIKey is MBONAXPWPJFDNY-WZQKQDCOSA-N. The full InChI is InChI=1S/C27H25F2N5O2/c1-3-27(35,4-2)22-14-36-25(32-22)20-12-30-13-21(31-20)26-9-8-15(11-26)16-10-19(33-34-24(16)26)23-17(28)6-5-7-18(23)29/h5-7,10,12-15,35H,3-4,8-9,11H2,1-2H3/t15-,26+/m1/s1.

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

3-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]pentan-3-ol has a molecular weight of 489.53 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]pentan-3-ol is sourced from PubChem (CID 122677874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).