5-(5-ethenyl-3-methyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C28H27FN6O3S — CID 163784230

About 5-(5-ethenyl-3-methyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

5-(5-ethenyl-3-methyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 163784230) has the molecular formula C28H27FN6O3S and a molecular weight of 546.63 g/mol. Its IUPAC name is 5-(5-ethenyl-3-methyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

• Compound Name: 5-(5-ethenyl-3-methyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
• PubChem CID: 163784230
• Molecular Formula: C28H27FN6O3S
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.18
• IUPAC Name: 5-(5-ethenyl-3-methyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
• SMILES: C=Cc1nnn(C)c1-c1cnc2c3cnc(S(C)(=O)=O)cc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
• InChI: InChI=1S/C28H27FN6O3S/c1-4-22-28(34(2)33-32-22)18-13-24-26(31-15-18)20-16-30-25(39(3,36)37)14-23(20)35(24)27(17-9-11-38-12-10-17)19-7-5-6-8-21(19)29/h4-8,13-17,27H,1,9-12H2,2-3H3/t27-/m0/s1
• InChIKey: MREFPDCOIKQUNL-MHZLTWQESA-N
• XLogP: 4.58
• TPSA: 104.79 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(5-ethenyl-3-methyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?

The IUPAC name of 5-(5-ethenyl-3-methyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 163784230) is 5-(5-ethenyl-3-methyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

What is the SMILES notation for 5-(5-ethenyl-3-methyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?

The canonical SMILES for 5-(5-ethenyl-3-methyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is C=Cc1nnn(C)c1-c1cnc2c3cnc(S(C)(=O)=O)cc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1.

What is the InChIKey of 5-(5-ethenyl-3-methyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?

The InChIKey is MREFPDCOIKQUNL-MHZLTWQESA-N. The full InChI is InChI=1S/C28H27FN6O3S/c1-4-22-28(34(2)33-32-22)18-13-24-26(31-15-18)20-16-30-25(39(3,36)37)14-23(20)35(24)27(17-9-11-38-12-10-17)19-7-5-6-8-21(19)29/h4-8,13-17,27H,1,9-12H2,2-3H3/t27-/m0/s1.

What are the key properties of 5-(5-ethenyl-3-methyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?

5-(5-ethenyl-3-methyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 546.63 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-ethenyl-3-methyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 163784230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).