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

C24H24FN5O3 — CID 166579878

IUPAC2-[6-[[(1S,2S,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
SMILESCOc1cc(-c2ccc(-c3ncc(O[C@@H]4C[C@@]5(C)C=C[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)ccn1
InChIInChI=1S/C24H24FN5O3/c1-23-7-8-24(2,30-23)21(25)18(12-23)33-20-13-27-22(29-28-20)16-5-4-14(10-17(16)31)15-6-9-26-19(11-15)32-3/h4-11,13,18,21,30-31H,12H2,1-3H3/t18-,21-,23-,24+/m1/s1
InChIKeyUNWFXFSVYQMZQH-ABZSKANCSA-N
MW449.49 g/mol
LogP3.48
Rot. Bonds5

About 2-[6-[[(1S,2S,3R,5S)-2-fluoro-1,5-dimethyl-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,5S)-2-fluoro-1,5-dimethyl-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 166579878) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-[6-[[(1S,2S,3R,5S)-2-fluoro-1,5-dimethyl-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 Name2-[6-[[(1S,2S,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
PubChem CID166579878
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name2-[6-[[(1S,2S,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
SMILESCOc1cc(-c2ccc(-c3ncc(O[C@@H]4C[C@@]5(C)C=C[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)ccn1
InChIInChI=1S/C24H24FN5O3/c1-23-7-8-24(2,30-23)21(25)18(12-23)33-20-13-27-22(29-28-20)16-5-4-14(10-17(16)31)15-6-9-26-19(11-15)32-3/h4-11,13,18,21,30-31H,12H2,1-3H3/t18-,21-,23-,24+/m1/s1
InChIKeyUNWFXFSVYQMZQH-ABZSKANCSA-N
XLogP3.48
TPSA102.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,2S,3R,5S)-2-fluoro-1,5-dimethyl-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,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol (CID 166579878) is 2-[6-[[(1S,2S,3R,5S)-2-fluoro-1,5-dimethyl-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,5S)-2-fluoro-1,5-dimethyl-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,5S)-2-fluoro-1,5-dimethyl-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]4C[C@@]5(C)C=C[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)ccn1.
What is the InChIKey of 2-[6-[[(1S,2S,3R,5S)-2-fluoro-1,5-dimethyl-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 UNWFXFSVYQMZQH-ABZSKANCSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-23-7-8-24(2,30-23)21(25)18(12-23)33-20-13-27-22(29-28-20)16-5-4-14(10-17(16)31)15-6-9-26-19(11-15)32-3/h4-11,13,18,21,30-31H,12H2,1-3H3/t18-,21-,23-,24+/m1/s1.
What are the key properties of 2-[6-[[(1S,2S,3R,5S)-2-fluoro-1,5-dimethyl-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,5S)-2-fluoro-1,5-dimethyl-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 449.49 g/mol, XLogP of 3.48, 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,5S)-2-fluoro-1,5-dimethyl-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 166579878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).