2-[3-[1-[(1R,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(triazol-1-yl)phenol

C22H22FN7O — CID 162777967

IUPAC2-[3-[1-[(1R,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(triazol-1-yl)phenol
SMILESC=C(c1ncc(-c2ccc(-n3ccnn3)cc2O)nn1)[C@H]1C[C@]2(C)C=C[C@@](C)(N2)[C@@H]1F
InChIInChI=1S/C22H22FN7O/c1-13(16-11-21(2)6-7-22(3,28-21)19(16)23)20-24-12-17(26-27-20)15-5-4-14(10-18(15)31)30-9-8-25-29-30/h4-10,12,16,19,28,31H,1,11H2,2-3H3/t16-,19-,21+,22-/m1/s1
InChIKeyQCYMAGFJZIBWIV-ZKMOHVOUSA-N
MW419.46 g/mol
LogP2.87
Rot. Bonds4

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

2-[3-[1-[(1R,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(triazol-1-yl)phenol (PubChem CID 162777967) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-[3-[1-[(1R,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(triazol-1-yl)phenol.

Molecular Properties

Compound Name2-[3-[1-[(1R,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(triazol-1-yl)phenol
PubChem CID162777967
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC Name2-[3-[1-[(1R,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(triazol-1-yl)phenol
SMILESC=C(c1ncc(-c2ccc(-n3ccnn3)cc2O)nn1)[C@H]1C[C@]2(C)C=C[C@@](C)(N2)[C@@H]1F
InChIInChI=1S/C22H22FN7O/c1-13(16-11-21(2)6-7-22(3,28-21)19(16)23)20-24-12-17(26-27-20)15-5-4-14(10-18(15)31)30-9-8-25-29-30/h4-10,12,16,19,28,31H,1,11H2,2-3H3/t16-,19-,21+,22-/m1/s1
InChIKeyQCYMAGFJZIBWIV-ZKMOHVOUSA-N
XLogP2.87
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(1R,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(triazol-1-yl)phenol?
The IUPAC name of 2-[3-[1-[(1R,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(triazol-1-yl)phenol (CID 162777967) is 2-[3-[1-[(1R,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(triazol-1-yl)phenol.
What is the SMILES notation for 2-[3-[1-[(1R,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(triazol-1-yl)phenol?
The canonical SMILES for 2-[3-[1-[(1R,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(triazol-1-yl)phenol is C=C(c1ncc(-c2ccc(-n3ccnn3)cc2O)nn1)[C@H]1C[C@]2(C)C=C[C@@](C)(N2)[C@@H]1F.
What is the InChIKey of 2-[3-[1-[(1R,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(triazol-1-yl)phenol?
The InChIKey is QCYMAGFJZIBWIV-ZKMOHVOUSA-N. The full InChI is InChI=1S/C22H22FN7O/c1-13(16-11-21(2)6-7-22(3,28-21)19(16)23)20-24-12-17(26-27-20)15-5-4-14(10-18(15)31)30-9-8-25-29-30/h4-10,12,16,19,28,31H,1,11H2,2-3H3/t16-,19-,21+,22-/m1/s1.
What are the key properties of 2-[3-[1-[(1R,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(triazol-1-yl)phenol?
2-[3-[1-[(1R,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(triazol-1-yl)phenol has a molecular weight of 419.46 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[(1R,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(triazol-1-yl)phenol is sourced from PubChem (CID 162777967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).