2-[3-[1-[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(2-methoxy-4-pyridinyl)phenol

C25H24FN5O2 — CID 162777725

About 2-[3-[1-[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(2-methoxy-4-pyridinyl)phenol

2-[3-[1-[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(2-methoxy-4-pyridinyl)phenol (PubChem CID 162777725) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-[3-[1-[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(2-methoxy-4-pyridinyl)phenol.

Molecular Properties

• Compound Name: 2-[3-[1-[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(2-methoxy-4-pyridinyl)phenol
• PubChem CID: 162777725
• Molecular Formula: C25H24FN5O2
• Molecular Weight: 445.50 g/mol
• Exact Mass: 445.19
• IUPAC Name: 2-[3-[1-[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(2-methoxy-4-pyridinyl)phenol
• SMILES: C=C(c1ncc(-c2ccc(-c3ccnc(OC)c3)cc2O)nn1)[C@@H]1C[C@@]2(C)C=CC(N2)[C@@H]1F
• InChI: InChI=1S/C25H24FN5O2/c1-14(18-12-25(2)8-6-19(29-25)23(18)26)24-28-13-20(30-31-24)17-5-4-15(10-21(17)32)16-7-9-27-22(11-16)33-3/h4-11,13,18-19,23,29,32H,1,12H2,2-3H3/t18-,19?,23+,25+/m0/s1
• InChIKey: DSJKDHLDKZMGTQ-UTLGJULBSA-N
• XLogP: 3.97
• TPSA: 93.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.50
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(2-methoxy-4-pyridinyl)phenol?

The IUPAC name of 2-[3-[1-[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(2-methoxy-4-pyridinyl)phenol (CID 162777725) is 2-[3-[1-[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(2-methoxy-4-pyridinyl)phenol.

What is the SMILES notation for 2-[3-[1-[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(2-methoxy-4-pyridinyl)phenol?

The canonical SMILES for 2-[3-[1-[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(2-methoxy-4-pyridinyl)phenol is C=C(c1ncc(-c2ccc(-c3ccnc(OC)c3)cc2O)nn1)[C@@H]1C[C@@]2(C)C=CC(N2)[C@@H]1F.

What is the InChIKey of 2-[3-[1-[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(2-methoxy-4-pyridinyl)phenol?

The InChIKey is DSJKDHLDKZMGTQ-UTLGJULBSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-14(18-12-25(2)8-6-19(29-25)23(18)26)24-28-13-20(30-31-24)17-5-4-15(10-21(17)32)16-7-9-27-22(11-16)33-3/h4-11,13,18-19,23,29,32H,1,12H2,2-3H3/t18-,19?,23+,25+/m0/s1.

What are the key properties of 2-[3-[1-[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(2-methoxy-4-pyridinyl)phenol?

2-[3-[1-[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(2-methoxy-4-pyridinyl)phenol has a molecular weight of 445.50 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(2-methoxy-4-pyridinyl)phenol is sourced from PubChem (CID 162777725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).