2-[3-[1-[(1S,2S,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol

C21H23FN8O — CID 162777719

IUPAC2-[3-[1-[(1S,2S,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol
SMILESC=C(c1ncc(-c2ccc(-n3nnc(C)n3)cc2O)nn1)[C@@H]1CC2CC[C@](C)(N2)[C@H]1F
InChIInChI=1S/C21H23FN8O/c1-11(16-8-13-6-7-21(3,24-13)19(16)22)20-23-10-17(26-27-20)15-5-4-14(9-18(15)31)30-28-12(2)25-29-30/h4-5,9-10,13,16,19,24,31H,1,6-8H2,2-3H3/t13?,16-,19-,21-/m0/s1
InChIKeyZJTNFGYQVFHJML-HPZJFDKCSA-N
MW422.47 g/mol
LogP2.41
Rot. Bonds4

About 2-[3-[1-[(1S,2S,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol

2-[3-[1-[(1S,2S,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol (PubChem CID 162777719) has the molecular formula C21H23FN8O and a molecular weight of 422.47 g/mol. Its IUPAC name is 2-[3-[1-[(1S,2S,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol.

Molecular Properties

Compound Name2-[3-[1-[(1S,2S,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol
PubChem CID162777719
Molecular FormulaC21H23FN8O
Molecular Weight422.47 g/mol
Exact Mass422.20
IUPAC Name2-[3-[1-[(1S,2S,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol
SMILESC=C(c1ncc(-c2ccc(-n3nnc(C)n3)cc2O)nn1)[C@@H]1CC2CC[C@](C)(N2)[C@H]1F
InChIInChI=1S/C21H23FN8O/c1-11(16-8-13-6-7-21(3,24-13)19(16)22)20-23-10-17(26-27-20)15-5-4-14(9-18(15)31)30-28-12(2)25-29-30/h4-5,9-10,13,16,19,24,31H,1,6-8H2,2-3H3/t13?,16-,19-,21-/m0/s1
InChIKeyZJTNFGYQVFHJML-HPZJFDKCSA-N
XLogP2.41
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-[1-[(1S,2S,3S,5R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol
CID 162777899
2-[6-[1-[(1S,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369498
2-[3-[1-[(1S,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(1,2,4-triazol-4-yl)phenol
CID 162777997
2-[3-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162778049
2-[3-[(E)-[(2R)-2-fluorocyclopentylidene]methyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol
CID 166971585
2-[3-[1-[(1S,3R,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol
CID 162777784
2-[3-[[(1S,2R,3R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777944
2-[3-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777955
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
2-[6-[[(1S,2S,3R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167369487
5-imidazol-1-yl-2-[3-(1-piperidin-4-ylethenyl)-1,2,4-triazin-6-yl]phenol
CID 162777617
2-[3-[1-(3-azabicyclo[3.1.0]hexan-6-yl)ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777667

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(1S,2S,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol?
The IUPAC name of 2-[3-[1-[(1S,2S,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol (CID 162777719) is 2-[3-[1-[(1S,2S,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol.
What is the SMILES notation for 2-[3-[1-[(1S,2S,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol?
The canonical SMILES for 2-[3-[1-[(1S,2S,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol is C=C(c1ncc(-c2ccc(-n3nnc(C)n3)cc2O)nn1)[C@@H]1CC2CC[C@](C)(N2)[C@H]1F.
What is the InChIKey of 2-[3-[1-[(1S,2S,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol?
The InChIKey is ZJTNFGYQVFHJML-HPZJFDKCSA-N. The full InChI is InChI=1S/C21H23FN8O/c1-11(16-8-13-6-7-21(3,24-13)19(16)22)20-23-10-17(26-27-20)15-5-4-14(9-18(15)31)30-28-12(2)25-29-30/h4-5,9-10,13,16,19,24,31H,1,6-8H2,2-3H3/t13?,16-,19-,21-/m0/s1.
What are the key properties of 2-[3-[1-[(1S,2S,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol?
2-[3-[1-[(1S,2S,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol has a molecular weight of 422.47 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[(1S,2S,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(5-methyltetrazol-2-yl)phenol is sourced from PubChem (CID 162777719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).