tert-butyl 5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxylate;5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene

C35H38F2N8O2 — CID 159661165

About tert-butyl 5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxylate;5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene

tert-butyl 5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxylate;5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene (PubChem CID 159661165) has the molecular formula C35H38F2N8O2 and a molecular weight of 640.74 g/mol. Its IUPAC name is tert-butyl 5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxylate;5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene.

Molecular Properties

• Compound Name: tert-butyl 5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxylate;5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
• PubChem CID: 159661165
• Molecular Formula: C35H38F2N8O2
• Molecular Weight: 640.74 g/mol
• Exact Mass: 640.31
• IUPAC Name: tert-butyl 5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxylate;5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
• SMILES: CC(C)(C)OC(=O)N1c2nc(-c3cncc(F)c3)ccc2N2CCC1CC2.Fc1cncc(-c2ccc3c(n2)NC2CCN3CC2)c1
• InChI: InChI=1S/C20H23FN4O2.C15H15FN4/c1-20(2,3)27-19(26)25-15-6-8-24(9-7-15)17-5-4-16(23-18(17)25)13-10-14(21)12-22-11-13;16-11-7-10(8-17-9-11)13-1-2-14-15(19-13)18-12-3-5-20(14)6-4-12/h4-5,10-12,15H,6-9H2,1-3H3;1-2,7-9,12H,3-6H2,(H,18,19)
• InChIKey: MSVBBJGXSNSCML-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 99.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.74
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxylate;5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?

The IUPAC name of tert-butyl 5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxylate;5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene (CID 159661165) is tert-butyl 5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxylate;5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene.

What is the SMILES notation for tert-butyl 5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxylate;5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?

The canonical SMILES for tert-butyl 5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxylate;5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene is CC(C)(C)OC(=O)N1c2nc(-c3cncc(F)c3)ccc2N2CCC1CC2.Fc1cncc(-c2ccc3c(n2)NC2CCN3CC2)c1.

What is the InChIKey of tert-butyl 5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxylate;5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?

The InChIKey is MSVBBJGXSNSCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2.C15H15FN4/c1-20(2,3)27-19(26)25-15-6-8-24(9-7-15)17-5-4-16(23-18(17)25)13-10-14(21)12-22-11-13;16-11-7-10(8-17-9-11)13-1-2-14-15(19-13)18-12-3-5-20(14)6-4-12/h4-5,10-12,15H,6-9H2,1-3H3;1-2,7-9,12H,3-6H2,(H,18,19).

What are the key properties of tert-butyl 5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxylate;5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?

tert-butyl 5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxylate;5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene has a molecular weight of 640.74 g/mol, XLogP of 6.68, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxylate;5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 159661165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).