2-[(4R,6R)-4-(5-ethenyl-6-methylpyrazin-2-yl)oxy-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol

C24H25FN6O2 — CID 171098418

IUPAC2-[(4R,6R)-4-(5-ethenyl-6-methylpyrazin-2-yl)oxy-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol
SMILESC=Cc1ncc(O[C@H]2CN3c4cc(-c5cccc(F)c5O)nnc4NC[C@@]3(CC)C2)nc1C
InChIInChI=1S/C24H25FN6O2/c1-4-18-14(3)28-21(11-26-18)33-15-10-24(5-2)13-27-23-20(31(24)12-15)9-19(29-30-23)16-7-6-8-17(25)22(16)32/h4,6-9,11,15,32H,1,5,10,12-13H2,2-3H3,(H,27,30)/t15-,24-/m1/s1
InChIKeyUZLWYICUVHIOBE-OYLFLEFRSA-N
MW448.50 g/mol
LogP3.96
Rot. Bonds5

About 2-[(4R,6R)-4-(5-ethenyl-6-methylpyrazin-2-yl)oxy-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol

2-[(4R,6R)-4-(5-ethenyl-6-methylpyrazin-2-yl)oxy-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol (PubChem CID 171098418) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[(4R,6R)-4-(5-ethenyl-6-methylpyrazin-2-yl)oxy-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol.

Molecular Properties

Compound Name2-[(4R,6R)-4-(5-ethenyl-6-methylpyrazin-2-yl)oxy-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol
PubChem CID171098418
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name2-[(4R,6R)-4-(5-ethenyl-6-methylpyrazin-2-yl)oxy-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol
SMILESC=Cc1ncc(O[C@H]2CN3c4cc(-c5cccc(F)c5O)nnc4NC[C@@]3(CC)C2)nc1C
InChIInChI=1S/C24H25FN6O2/c1-4-18-14(3)28-21(11-26-18)33-15-10-24(5-2)13-27-23-20(31(24)12-15)9-19(29-30-23)16-7-6-8-17(25)22(16)32/h4,6-9,11,15,32H,1,5,10,12-13H2,2-3H3,(H,27,30)/t15-,24-/m1/s1
InChIKeyUZLWYICUVHIOBE-OYLFLEFRSA-N
XLogP3.96
TPSA96.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(4R,6R)-4-(5-ethenyl-6-methylpyrazin-2-yl)oxy-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol with MolForge

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Related Compounds

2-[(4R,6R)-4-[(6-ethenyl-4,5-dimethyl-3-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-methylphenol
CID 171098243
5-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde
CID 171098206
2-[(4R,6R)-6-(difluoromethyl)-4-[(5-ethenyl-3,6-dimethyl-2-pyridinyl)oxy]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol
CID 171098292
(4R,6S)-6-(difluoromethyl)-4-[(6-ethenyl-4,5-dimethyl-3-pyridinyl)oxy]-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 171098427
2-[(4R,6R)-6-ethyl-4-[[5-(hydroxymethyl)-4-methyl-2-pyridinyl]sulfanyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol
CID 171098531
6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,5-dimethylpyridine-3-carbonitrile
CID 171098356
(3S)-3-[5-[4-[[6-[[(4R,6R)-6-ethyl-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171590107
(4R,6S)-12-chloro-4-[(5-ethenyl-4-methyl-2-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 171098357
(4R,6S)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-6-ethyl-12-[2-(methoxymethoxy)phenyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 176880365
2-[4-[(6-ethenyl-1,8-naphthyridin-2-yl)oxy]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol
CID 177021475
[(2R,5S)-2,5-dimethylpiperazin-1-yl]-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone
CID 170336918
ethyl 2-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,6-dimethylpyrimidine-5-carboxylate
CID 174322607

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6R)-4-(5-ethenyl-6-methylpyrazin-2-yl)oxy-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol?
The IUPAC name of 2-[(4R,6R)-4-(5-ethenyl-6-methylpyrazin-2-yl)oxy-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol (CID 171098418) is 2-[(4R,6R)-4-(5-ethenyl-6-methylpyrazin-2-yl)oxy-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol.
What is the SMILES notation for 2-[(4R,6R)-4-(5-ethenyl-6-methylpyrazin-2-yl)oxy-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol?
The canonical SMILES for 2-[(4R,6R)-4-(5-ethenyl-6-methylpyrazin-2-yl)oxy-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol is C=Cc1ncc(O[C@H]2CN3c4cc(-c5cccc(F)c5O)nnc4NC[C@@]3(CC)C2)nc1C.
What is the InChIKey of 2-[(4R,6R)-4-(5-ethenyl-6-methylpyrazin-2-yl)oxy-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol?
The InChIKey is UZLWYICUVHIOBE-OYLFLEFRSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-4-18-14(3)28-21(11-26-18)33-15-10-24(5-2)13-27-23-20(31(24)12-15)9-19(29-30-23)16-7-6-8-17(25)22(16)32/h4,6-9,11,15,32H,1,5,10,12-13H2,2-3H3,(H,27,30)/t15-,24-/m1/s1.
What are the key properties of 2-[(4R,6R)-4-(5-ethenyl-6-methylpyrazin-2-yl)oxy-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol?
2-[(4R,6R)-4-(5-ethenyl-6-methylpyrazin-2-yl)oxy-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol has a molecular weight of 448.50 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6R)-4-(5-ethenyl-6-methylpyrazin-2-yl)oxy-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol is sourced from PubChem (CID 171098418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).