2-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one

C24H26FN5O3 — CID 167369641

IUPAC2-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
SMILESCN1[C@@H]2CC[C@@]1(C)[C@@H](F)[C@H](Oc1ccc(-c3ccc(-c4nccc(=O)n4C)cc3O)nn1)C2
InChIInChI=1S/C24H26FN5O3/c1-24-10-8-15(30(24)3)13-19(22(24)25)33-20-7-6-17(27-28-20)16-5-4-14(12-18(16)31)23-26-11-9-21(32)29(23)2/h4-7,9,11-12,15,19,22,31H,8,10,13H2,1-3H3/t15-,19-,22+,24+/m1/s1
InChIKeyRHDCZTKGRNOIQL-YGMDBLDPSA-N
MW451.50 g/mol
LogP2.95
Rot. Bonds4

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

2-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one (PubChem CID 167369641) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
PubChem CID167369641
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC Name2-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
SMILESCN1[C@@H]2CC[C@@]1(C)[C@@H](F)[C@H](Oc1ccc(-c3ccc(-c4nccc(=O)n4C)cc3O)nn1)C2
InChIInChI=1S/C24H26FN5O3/c1-24-10-8-15(30(24)3)13-19(22(24)25)33-20-7-6-17(27-28-20)16-5-4-14(12-18(16)31)23-26-11-9-21(32)29(23)2/h4-7,9,11-12,15,19,22,31H,8,10,13H2,1-3H3/t15-,19-,22+,24+/m1/s1
InChIKeyRHDCZTKGRNOIQL-YGMDBLDPSA-N
XLogP2.95
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one (CID 167369641) is 2-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one is CN1[C@@H]2CC[C@@]1(C)[C@@H](F)[C@H](Oc1ccc(-c3ccc(-c4nccc(=O)n4C)cc3O)nn1)C2.
What is the InChIKey of 2-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one?
The InChIKey is RHDCZTKGRNOIQL-YGMDBLDPSA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-24-10-8-15(30(24)3)13-19(22(24)25)33-20-7-6-17(27-28-20)16-5-4-14(12-18(16)31)23-26-11-9-21(32)29(23)2/h4-7,9,11-12,15,19,22,31H,8,10,13H2,1-3H3/t15-,19-,22+,24+/m1/s1.
What are the key properties of 2-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one?
2-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one has a molecular weight of 451.50 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 167369641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).