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

C23H23FN6O2 — CID 162777934

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

2-[3-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(2-methoxy-4-pyridinyl)phenol (PubChem CID 162777934) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-[3-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(2-methoxy-4-pyridinyl)phenol.

Molecular Properties

• Compound Name: 2-[3-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(2-methoxy-4-pyridinyl)phenol
• PubChem CID: 162777934
• Molecular Formula: C23H23FN6O2
• Molecular Weight: 434.48 g/mol
• Exact Mass: 434.19
• IUPAC Name: 2-[3-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(2-methoxy-4-pyridinyl)phenol
• SMILES: COc1cc(-c2ccc(-c3cnc(N(C)[C@@H]4CC5C=CC(N5)[C@@H]4F)nn3)c(O)c2)ccn1
• InChI: InChI=1S/C23H23FN6O2/c1-30(19-11-15-4-6-17(27-15)22(19)24)23-26-12-18(28-29-23)16-5-3-13(9-20(16)31)14-7-8-25-21(10-14)32-2/h3-10,12,15,17,19,22,27,31H,11H2,1-2H3/t15?,17?,19-,22+/m1/s1
• InChIKey: KRGASHZKQJQLTR-GEAWFXGISA-N
• XLogP: 2.76
• TPSA: 96.29 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	434.48
LogP ≤ 5	2.76
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-[3-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(2-methoxy-4-pyridinyl)phenol?

The IUPAC name of 2-[3-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(2-methoxy-4-pyridinyl)phenol (CID 162777934) is 2-[3-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(2-methoxy-4-pyridinyl)phenol.

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

The canonical SMILES for 2-[3-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(2-methoxy-4-pyridinyl)phenol is COc1cc(-c2ccc(-c3cnc(N(C)[C@@H]4CC5C=CC(N5)[C@@H]4F)nn3)c(O)c2)ccn1.

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

The InChIKey is KRGASHZKQJQLTR-GEAWFXGISA-N. The full InChI is InChI=1S/C23H23FN6O2/c1-30(19-11-15-4-6-17(27-15)22(19)24)23-26-12-18(28-29-23)16-5-3-13(9-20(16)31)14-7-8-25-21(10-14)32-2/h3-10,12,15,17,19,22,27,31H,11H2,1-2H3/t15?,17?,19-,22+/m1/s1.

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

2-[3-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(2-methoxy-4-pyridinyl)phenol has a molecular weight of 434.48 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(2-methoxy-4-pyridinyl)phenol is sourced from PubChem (CID 162777934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).