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

C23H22FN5O3 — CID 166580134

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

2-[6-[[(1S,2S,3R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol (PubChem CID 166580134) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is 2-[6-[[(1S,2S,3R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol.

Molecular Properties

• Compound Name: 2-[6-[[(1S,2S,3R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
• PubChem CID: 166580134
• Molecular Formula: C23H22FN5O3
• Molecular Weight: 435.46 g/mol
• Exact Mass: 435.17
• IUPAC Name: 2-[6-[[(1S,2S,3R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
• SMILES: COc1cc(-c2ccc(-c3ncc(O[C@@H]4CC5C=C[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)ccn1
• InChI: InChI=1S/C23H22FN5O3/c1-23-7-5-15(27-23)11-18(21(23)24)32-20-12-26-22(29-28-20)16-4-3-13(9-17(16)30)14-6-8-25-19(10-14)31-2/h3-10,12,15,18,21,27,30H,11H2,1-2H3/t15?,18-,21-,23+/m1/s1
• InChIKey: JJSSBRRKHRZJMF-KMWVKEHHSA-N
• XLogP: 3.09
• TPSA: 102.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.46
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[6-[[(1S,2S,3R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol (CID 166580134) is 2-[6-[[(1S,2S,3R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol.

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

The canonical SMILES for 2-[6-[[(1S,2S,3R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol is COc1cc(-c2ccc(-c3ncc(O[C@@H]4CC5C=C[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)ccn1.

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

The InChIKey is JJSSBRRKHRZJMF-KMWVKEHHSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-23-7-5-15(27-23)11-18(21(23)24)32-20-12-26-22(29-28-20)16-4-3-13(9-17(16)30)14-6-8-25-19(10-14)31-2/h3-10,12,15,18,21,27,30H,11H2,1-2H3/t15?,18-,21-,23+/m1/s1.

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

2-[6-[[(1S,2S,3R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol has a molecular weight of 435.46 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1S,2S,3R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol is sourced from PubChem (CID 166580134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).