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

C23H25FN6O3 — CID 167370069

IUPAC4-[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
SMILESCN1C2CCCC1[C@H](F)[C@H](Oc1ccc(-c3ccc(-c4ncn(C)c(=O)n4)cc3O)nn1)C2
InChIInChI=1S/C23H25FN6O3/c1-29-12-25-22(26-23(29)32)13-6-7-15(18(31)10-13)16-8-9-20(28-27-16)33-19-11-14-4-3-5-17(21(19)24)30(14)2/h6-10,12,14,17,19,21,31H,3-5,11H2,1-2H3/t14?,17?,19-,21+/m1/s1
InChIKeyYGPXFMYZQPOIHI-SINLWHSASA-N
MW452.49 g/mol
LogP2.35
Rot. Bonds4

About 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

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 (PubChem CID 167370069) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID167370069
Molecular FormulaC23H25FN6O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC Name4-[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
SMILESCN1C2CCCC1[C@H](F)[C@H](Oc1ccc(-c3ccc(-c4ncn(C)c(=O)n4)cc3O)nn1)C2
InChIInChI=1S/C23H25FN6O3/c1-29-12-25-22(26-23(29)32)13-6-7-15(18(31)10-13)16-8-9-20(28-27-16)33-19-11-14-4-3-5-17(21(19)24)30(14)2/h6-10,12,14,17,19,21,31H,3-5,11H2,1-2H3/t14?,17?,19-,21+/m1/s1
InChIKeyYGPXFMYZQPOIHI-SINLWHSASA-N
XLogP2.35
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

4-[4-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 167370258
2-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
CID 167369771
tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[6-[2-hydroxy-4-(3-methyl-2-oxo-1,3-oxazol-5-yl)phenyl]pyridazin-3-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 162372737
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
2-[6-[[(1S,2R,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyltetrazol-2-yl)phenol
CID 167369927
2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167370003
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-[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
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
5-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methyl-1,3-oxazol-2-one
CID 162372701
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
2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-4-yl)phenol
CID 162372829

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C2CCCC1[C@H](F)[C@H](Oc1ccc(-c3ccc(-c4ncn(C)c(=O)n4)cc3O)nn1)C2.
What is the InChIKey of 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?
The InChIKey is YGPXFMYZQPOIHI-SINLWHSASA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-29-12-25-22(26-23(29)32)13-6-7-15(18(31)10-13)16-8-9-20(28-27-16)33-19-11-14-4-3-5-17(21(19)24)30(14)2/h6-10,12,14,17,19,21,31H,3-5,11H2,1-2H3/t14?,17?,19-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 452.49 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167370069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).