2-[(4R,6R)-4-(5-ethenyl-3-methylpyrazin-2-yl)oxy-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol

C23H22F2N6O2 — CID 171098111

IUPAC2-[(4R,6R)-4-(5-ethenyl-3-methylpyrazin-2-yl)oxy-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol
SMILESC=Cc1cnc(O[C@H]2CN3c4cc(-c5cccc(F)c5O)nnc4NC[C@@]3(CF)C2)c(C)n1
InChIInChI=1S/C23H22F2N6O2/c1-3-14-9-26-22(13(2)28-14)33-15-8-23(11-24)12-27-21-19(31(23)10-15)7-18(29-30-21)16-5-4-6-17(25)20(16)32/h3-7,9,15,32H,1,8,10-12H2,2H3,(H,27,30)/t15-,23+/m1/s1
InChIKeyBMQIIGUOBXGQPW-CMJOXMDJSA-N
MW452.47 g/mol
LogP3.52
Rot. Bonds5

About 2-[(4R,6R)-4-(5-ethenyl-3-methylpyrazin-2-yl)oxy-6-(fluoromethyl)-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-3-methylpyrazin-2-yl)oxy-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol (PubChem CID 171098111) has the molecular formula C23H22F2N6O2 and a molecular weight of 452.47 g/mol. Its IUPAC name is 2-[(4R,6R)-4-(5-ethenyl-3-methylpyrazin-2-yl)oxy-6-(fluoromethyl)-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-3-methylpyrazin-2-yl)oxy-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol
PubChem CID171098111
Molecular FormulaC23H22F2N6O2
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name2-[(4R,6R)-4-(5-ethenyl-3-methylpyrazin-2-yl)oxy-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol
SMILESC=Cc1cnc(O[C@H]2CN3c4cc(-c5cccc(F)c5O)nnc4NC[C@@]3(CF)C2)c(C)n1
InChIInChI=1S/C23H22F2N6O2/c1-3-14-9-26-22(13(2)28-14)33-15-8-23(11-24)12-27-21-19(31(23)10-15)7-18(29-30-21)16-5-4-6-17(25)20(16)32/h3-7,9,15,32H,1,8,10-12H2,2H3,(H,27,30)/t15-,23+/m1/s1
InChIKeyBMQIIGUOBXGQPW-CMJOXMDJSA-N
XLogP3.52
TPSA96.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(4R,6R)-4-(5-ethenyl-3-methylpyrazin-2-yl)oxy-6-(fluoromethyl)-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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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6R)-4-(5-ethenyl-3-methylpyrazin-2-yl)oxy-6-(fluoromethyl)-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-3-methylpyrazin-2-yl)oxy-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol (CID 171098111) is 2-[(4R,6R)-4-(5-ethenyl-3-methylpyrazin-2-yl)oxy-6-(fluoromethyl)-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-3-methylpyrazin-2-yl)oxy-6-(fluoromethyl)-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-3-methylpyrazin-2-yl)oxy-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol is C=Cc1cnc(O[C@H]2CN3c4cc(-c5cccc(F)c5O)nnc4NC[C@@]3(CF)C2)c(C)n1.
What is the InChIKey of 2-[(4R,6R)-4-(5-ethenyl-3-methylpyrazin-2-yl)oxy-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol?
The InChIKey is BMQIIGUOBXGQPW-CMJOXMDJSA-N. The full InChI is InChI=1S/C23H22F2N6O2/c1-3-14-9-26-22(13(2)28-14)33-15-8-23(11-24)12-27-21-19(31(23)10-15)7-18(29-30-21)16-5-4-6-17(25)20(16)32/h3-7,9,15,32H,1,8,10-12H2,2H3,(H,27,30)/t15-,23+/m1/s1.
What are the key properties of 2-[(4R,6R)-4-(5-ethenyl-3-methylpyrazin-2-yl)oxy-6-(fluoromethyl)-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-3-methylpyrazin-2-yl)oxy-6-(fluoromethyl)-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 452.47 g/mol, XLogP of 3.52, 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-3-methylpyrazin-2-yl)oxy-6-(fluoromethyl)-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 171098111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).