4-[4-[6-[1-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one

C23H23FN6O2 — CID 167370204

IUPAC4-[4-[6-[1-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
SMILESC=C(c1ccc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)nn1)[C@@H]1CC2CCC(N2)[C@@H]1F
InChIInChI=1S/C23H23FN6O2/c1-12(16-10-14-4-6-19(26-14)21(16)24)17-7-8-18(29-28-17)15-5-3-13(9-20(15)31)22-25-11-30(2)23(32)27-22/h3,5,7-9,11,14,16,19,21,26,31H,1,4,6,10H2,2H3/t14?,16-,19?,21+/m0/s1
InChIKeyHVWGNDUBNUGQFE-YJRAWZSMSA-N
MW434.48 g/mol
LogP2.50
Rot. Bonds4

About 4-[4-[6-[1-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one

4-[4-[6-[1-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one (PubChem CID 167370204) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is 4-[4-[6-[1-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-[4-[6-[1-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
PubChem CID167370204
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name4-[4-[6-[1-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
SMILESC=C(c1ccc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)nn1)[C@@H]1CC2CCC(N2)[C@@H]1F
InChIInChI=1S/C23H23FN6O2/c1-12(16-10-14-4-6-19(26-14)21(16)24)17-7-8-18(29-28-17)15-5-3-13(9-20(15)31)22-25-11-30(2)23(32)27-22/h3,5,7-9,11,14,16,19,21,26,31H,1,4,6,10H2,2H3/t14?,16-,19?,21+/m0/s1
InChIKeyHVWGNDUBNUGQFE-YJRAWZSMSA-N
XLogP2.50
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[6-[1-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one with MolForge

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Related Compounds

4-[4-[6-[1-[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 167369353
4-[4-[6-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 167369702
4-[4-[6-[[(2S,3R)-2-fluoro-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 167370069
4-[4-[6-[[(1R,3R,4S,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 167369748
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
4-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 166586721
4-[4-[5-[[(5R,6R)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 167369187
6-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
CID 167368221
6-[6-[1-[(1S,2S,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol
CID 166580559
2-[6-[[(1S,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162372883
2-[6-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 167360526
2-[6-[[(1R,2S,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162372750

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[1-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
The IUPAC name of 4-[4-[6-[1-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one (CID 167370204) is 4-[4-[6-[1-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one.
What is the SMILES notation for 4-[4-[6-[1-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
The canonical SMILES for 4-[4-[6-[1-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one is C=C(c1ccc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)nn1)[C@@H]1CC2CCC(N2)[C@@H]1F.
What is the InChIKey of 4-[4-[6-[1-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
The InChIKey is HVWGNDUBNUGQFE-YJRAWZSMSA-N. The full InChI is InChI=1S/C23H23FN6O2/c1-12(16-10-14-4-6-19(26-14)21(16)24)17-7-8-18(29-28-17)15-5-3-13(9-20(15)31)22-25-11-30(2)23(32)27-22/h3,5,7-9,11,14,16,19,21,26,31H,1,4,6,10H2,2H3/t14?,16-,19?,21+/m0/s1.
What are the key properties of 4-[4-[6-[1-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
4-[4-[6-[1-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one has a molecular weight of 434.48 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[1-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one is sourced from PubChem (CID 167370204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).