(1R)-1-[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]-2-fluoropropan-1-ol

C27H24F3N5O2 — CID 159278936

About (1R)-1-[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]-2-fluoropropan-1-ol

(1R)-1-[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]-2-fluoropropan-1-ol (PubChem CID 159278936) has the molecular formula C27H24F3N5O2 and a molecular weight of 507.52 g/mol. Its IUPAC name is (1R)-1-[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]-2-fluoropropan-1-ol.

Molecular Properties

• Compound Name: (1R)-1-[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]-2-fluoropropan-1-ol
• PubChem CID: 159278936
• Molecular Formula: C27H24F3N5O2
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.19
• IUPAC Name: (1R)-1-[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]-2-fluoropropan-1-ol
• SMILES: CC(F)[C@H](O)c1coc(-c2cncc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1
• InChI: InChI=1S/C27H24F3N5O2/c1-13(28)23(36)20-12-37-25(33-20)19-10-31-11-21(32-19)27-8-7-15(26(27,2)3)14-9-18(34-35-24(14)27)22-16(29)5-4-6-17(22)30/h4-6,9-13,15,23,36H,7-8H2,1-3H3/t13?,15-,23-,27-/m0/s1
• InChIKey: WAQIOGFUUURGKP-FLDPAODNSA-N
• XLogP: 5.46
• TPSA: 97.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[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]-2-fluoropropan-1-ol?

The IUPAC name of (1R)-1-[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]-2-fluoropropan-1-ol (CID 159278936) is (1R)-1-[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]-2-fluoropropan-1-ol.

What is the SMILES notation for (1R)-1-[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]-2-fluoropropan-1-ol?

The canonical SMILES for (1R)-1-[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]-2-fluoropropan-1-ol is CC(F)[C@H](O)c1coc(-c2cncc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1.

What is the InChIKey of (1R)-1-[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]-2-fluoropropan-1-ol?

The InChIKey is WAQIOGFUUURGKP-FLDPAODNSA-N. The full InChI is InChI=1S/C27H24F3N5O2/c1-13(28)23(36)20-12-37-25(33-20)19-10-31-11-21(32-19)27-8-7-15(26(27,2)3)14-9-18(34-35-24(14)27)22-16(29)5-4-6-17(22)30/h4-6,9-13,15,23,36H,7-8H2,1-3H3/t13?,15-,23-,27-/m0/s1.

What are the key properties of (1R)-1-[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]-2-fluoropropan-1-ol?

(1R)-1-[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]-2-fluoropropan-1-ol has a molecular weight of 507.52 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[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]-2-fluoropropan-1-ol is sourced from PubChem (CID 159278936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).