2-[[9-[2-(3-fluorophenyl)acetyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-methylpyridazin-3-one

C22H26FN3O3 — CID 110216157

IUPAC2-[[9-[2-(3-fluorophenyl)acetyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC2(O)CC3CCCC(C2)N3C(=O)Cc2cccc(F)c2)n1
InChIInChI=1S/C22H26FN3O3/c1-15-8-9-20(27)25(24-15)14-22(29)12-18-6-3-7-19(13-22)26(18)21(28)11-16-4-2-5-17(23)10-16/h2,4-5,8-10,18-19,29H,3,6-7,11-14H2,1H3
InChIKeySBMJPWJPSOJZPZ-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.21
Rot. Bonds4

About 2-[[9-[2-(3-fluorophenyl)acetyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-methylpyridazin-3-one

2-[[9-[2-(3-fluorophenyl)acetyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-methylpyridazin-3-one (PubChem CID 110216157) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[[9-[2-(3-fluorophenyl)acetyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[[9-[2-(3-fluorophenyl)acetyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-methylpyridazin-3-one
PubChem CID110216157
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name2-[[9-[2-(3-fluorophenyl)acetyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC2(O)CC3CCCC(C2)N3C(=O)Cc2cccc(F)c2)n1
InChIInChI=1S/C22H26FN3O3/c1-15-8-9-20(27)25(24-15)14-22(29)12-18-6-3-7-19(13-22)26(18)21(28)11-16-4-2-5-17(23)10-16/h2,4-5,8-10,18-19,29H,3,6-7,11-14H2,1H3
InChIKeySBMJPWJPSOJZPZ-UHFFFAOYSA-N
XLogP2.21
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1R,5R)-3-hydroxy-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one
CID 98133306
2-[[(1R,5R)-8-[(6-fluoro-1-prop-2-enylindol-3-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one
CID 98133424
2-[2-[(2R)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 125004789
1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylethanone
CID 167908644
2-[(3-cyclopentylphenyl)methyl]-6-methylpyridazin-3-one
CID 173107153
2-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 164699092
2-(3-aminophenyl)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 43831264
2-(3-fluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 129427864
2-[[3-hydroxy-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one
CID 110234866
1-cyclobutyl-2-(3-fluorophenyl)ethanone
CID 61078433
2-(3-fluorophenyl)-1-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 95735012
benzyl 3-[(2,4-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961789

Frequently Asked Questions

What is the IUPAC name of 2-[[9-[2-(3-fluorophenyl)acetyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[[9-[2-(3-fluorophenyl)acetyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-methylpyridazin-3-one (CID 110216157) is 2-[[9-[2-(3-fluorophenyl)acetyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[[9-[2-(3-fluorophenyl)acetyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[[9-[2-(3-fluorophenyl)acetyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(CC2(O)CC3CCCC(C2)N3C(=O)Cc2cccc(F)c2)n1.
What is the InChIKey of 2-[[9-[2-(3-fluorophenyl)acetyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-methylpyridazin-3-one?
The InChIKey is SBMJPWJPSOJZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-15-8-9-20(27)25(24-15)14-22(29)12-18-6-3-7-19(13-22)26(18)21(28)11-16-4-2-5-17(23)10-16/h2,4-5,8-10,18-19,29H,3,6-7,11-14H2,1H3.
What are the key properties of 2-[[9-[2-(3-fluorophenyl)acetyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-methylpyridazin-3-one?
2-[[9-[2-(3-fluorophenyl)acetyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-methylpyridazin-3-one has a molecular weight of 399.47 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-[2-(3-fluorophenyl)acetyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 110216157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).