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

C25H24FN5O2 — CID 166580069

IUPAC2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
SMILESC=C(c1cnc(-c2ccc(-c3ccnc(OC)c3)cc2O)nn1)[C@@H]1CC2C=C[C@](C)(N2)[C@@H]1F
InChIInChI=1S/C25H24FN5O2/c1-14(19-12-17-6-8-25(2,29-17)23(19)26)20-13-28-24(31-30-20)18-5-4-15(10-21(18)32)16-7-9-27-22(11-16)33-3/h4-11,13,17,19,23,29,32H,1,12H2,2-3H3/t17?,19-,23+,25-/m0/s1
InChIKeyXMIYLZYPQLYYFA-CHROLYNSSA-N
MW445.50 g/mol
LogP3.97
Rot. Bonds5

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

2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol (PubChem CID 166580069) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol.

Molecular Properties

Compound Name2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
PubChem CID166580069
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
SMILESC=C(c1cnc(-c2ccc(-c3ccnc(OC)c3)cc2O)nn1)[C@@H]1CC2C=C[C@](C)(N2)[C@@H]1F
InChIInChI=1S/C25H24FN5O2/c1-14(19-12-17-6-8-25(2,29-17)23(19)26)20-13-28-24(31-30-20)18-5-4-15(10-21(18)32)16-7-9-27-22(11-16)33-3/h4-11,13,17,19,23,29,32H,1,12H2,2-3H3/t17?,19-,23+,25-/m0/s1
InChIKeyXMIYLZYPQLYYFA-CHROLYNSSA-N
XLogP3.97
TPSA93.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol?
The IUPAC name of 2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol (CID 166580069) is 2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol.
What is the SMILES notation for 2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol?
The canonical SMILES for 2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol is C=C(c1cnc(-c2ccc(-c3ccnc(OC)c3)cc2O)nn1)[C@@H]1CC2C=C[C@](C)(N2)[C@@H]1F.
What is the InChIKey of 2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol?
The InChIKey is XMIYLZYPQLYYFA-CHROLYNSSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-14(19-12-17-6-8-25(2,29-17)23(19)26)20-13-28-24(31-30-20)18-5-4-15(10-21(18)32)16-7-9-27-22(11-16)33-3/h4-11,13,17,19,23,29,32H,1,12H2,2-3H3/t17?,19-,23+,25-/m0/s1.
What are the key properties of 2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol?
2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-3-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-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol is sourced from PubChem (CID 166580069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).