4-[4-[6-[[(4R)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one

C23H26FN7O2 — CID 175847748

IUPAC4-[4-[6-[[(4R)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
SMILESCN1C[C@H]2CCC1C(F)C2N(C)c1ccc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)nn1
InChIInChI=1S/C23H26FN7O2/c1-29-11-14-5-8-17(29)20(24)21(14)31(3)19-9-7-16(27-28-19)15-6-4-13(10-18(15)32)22-25-12-30(2)23(33)26-22/h4,6-7,9-10,12,14,17,20-21,32H,5,8,11H2,1-3H3/t14-,17?,20?,21?/m1/s1
InChIKeyQOFDYVFYEGWYTD-JLGDOQARSA-N
MW451.51 g/mol
LogP1.87
Rot. Bonds4

About 4-[4-[6-[[(4R)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one

4-[4-[6-[[(4R)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one (PubChem CID 175847748) has the molecular formula C23H26FN7O2 and a molecular weight of 451.51 g/mol. Its IUPAC name is 4-[4-[6-[[(4R)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-[4-[6-[[(4R)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
PubChem CID175847748
Molecular FormulaC23H26FN7O2
Molecular Weight451.51 g/mol
Exact Mass451.21
IUPAC Name4-[4-[6-[[(4R)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
SMILESCN1C[C@H]2CCC1C(F)C2N(C)c1ccc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)nn1
InChIInChI=1S/C23H26FN7O2/c1-29-11-14-5-8-17(29)20(24)21(14)31(3)19-9-7-16(27-28-19)15-6-4-13(10-18(15)32)22-25-12-30(2)23(33)26-22/h4,6-7,9-10,12,14,17,20-21,32H,5,8,11H2,1-3H3/t14-,17?,20?,21?/m1/s1
InChIKeyQOFDYVFYEGWYTD-JLGDOQARSA-N
XLogP1.87
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[4-[6-[[(4R)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[[(4R)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
The IUPAC name of 4-[4-[6-[[(4R)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one (CID 175847748) is 4-[4-[6-[[(4R)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one.
What is the SMILES notation for 4-[4-[6-[[(4R)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
The canonical SMILES for 4-[4-[6-[[(4R)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one is CN1C[C@H]2CCC1C(F)C2N(C)c1ccc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)nn1.
What is the InChIKey of 4-[4-[6-[[(4R)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
The InChIKey is QOFDYVFYEGWYTD-JLGDOQARSA-N. The full InChI is InChI=1S/C23H26FN7O2/c1-29-11-14-5-8-17(29)20(24)21(14)31(3)19-9-7-16(27-28-19)15-6-4-13(10-18(15)32)22-25-12-30(2)23(33)26-22/h4,6-7,9-10,12,14,17,20-21,32H,5,8,11H2,1-3H3/t14-,17?,20?,21?/m1/s1.
What are the key properties of 4-[4-[6-[[(4R)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
4-[4-[6-[[(4R)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one has a molecular weight of 451.51 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[[(4R)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one is sourced from PubChem (CID 175847748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).