2-(2,4-difluorophenoxy)-1-[9-(2,4-dimethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]ethanone

C22H25F2N3O5 — CID 46956568

IUPAC2-(2,4-difluorophenoxy)-1-[9-(2,4-dimethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]ethanone
SMILESCOc1ncc(C2(O)C3CCCC2CN(C(=O)COc2ccc(F)cc2F)C3)c(OC)n1
InChIInChI=1S/C22H25F2N3O5/c1-30-20-16(9-25-21(26-20)31-2)22(29)13-4-3-5-14(22)11-27(10-13)19(28)12-32-18-7-6-15(23)8-17(18)24/h6-9,13-14,29H,3-5,10-12H2,1-2H3
InChIKeyMHULFASMCUISBV-UHFFFAOYSA-N
MW449.45 g/mol
LogP2.30
Rot. Bonds6

About 2-(2,4-difluorophenoxy)-1-[9-(2,4-dimethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]ethanone

2-(2,4-difluorophenoxy)-1-[9-(2,4-dimethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]ethanone (PubChem CID 46956568) has the molecular formula C22H25F2N3O5 and a molecular weight of 449.45 g/mol. Its IUPAC name is 2-(2,4-difluorophenoxy)-1-[9-(2,4-dimethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenoxy)-1-[9-(2,4-dimethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]ethanone
PubChem CID46956568
Molecular FormulaC22H25F2N3O5
Molecular Weight449.45 g/mol
Exact Mass449.18
IUPAC Name2-(2,4-difluorophenoxy)-1-[9-(2,4-dimethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]ethanone
SMILESCOc1ncc(C2(O)C3CCCC2CN(C(=O)COc2ccc(F)cc2F)C3)c(OC)n1
InChIInChI=1S/C22H25F2N3O5/c1-30-20-16(9-25-21(26-20)31-2)22(29)13-4-3-5-14(22)11-27(10-13)19(28)12-32-18-7-6-15(23)8-17(18)24/h6-9,13-14,29H,3-5,10-12H2,1-2H3
InChIKeyMHULFASMCUISBV-UHFFFAOYSA-N
XLogP2.30
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(2,4-difluorophenoxy)-1-[9-(2,4-dimethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]ethanone with MolForge

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Related Compounds

(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064145
(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98132281
2-(2,4-difluorophenoxy)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124614028
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-difluorophenoxy)ethanone;hydrochloride
CID 120657748
2-(2,4-difluorophenoxy)-1-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 72912911
2-(2,4-difluorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119489358
2-(2,4-difluorophenoxy)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 42891275
2-(2,4-difluorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727182
(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98132311
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 119484445
2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 124694108
2-(2,4-difluorophenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119649656

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenoxy)-1-[9-(2,4-dimethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]ethanone?
The IUPAC name of 2-(2,4-difluorophenoxy)-1-[9-(2,4-dimethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]ethanone (CID 46956568) is 2-(2,4-difluorophenoxy)-1-[9-(2,4-dimethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]ethanone.
What is the SMILES notation for 2-(2,4-difluorophenoxy)-1-[9-(2,4-dimethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorophenoxy)-1-[9-(2,4-dimethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]ethanone is COc1ncc(C2(O)C3CCCC2CN(C(=O)COc2ccc(F)cc2F)C3)c(OC)n1.
What is the InChIKey of 2-(2,4-difluorophenoxy)-1-[9-(2,4-dimethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]ethanone?
The InChIKey is MHULFASMCUISBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O5/c1-30-20-16(9-25-21(26-20)31-2)22(29)13-4-3-5-14(22)11-27(10-13)19(28)12-32-18-7-6-15(23)8-17(18)24/h6-9,13-14,29H,3-5,10-12H2,1-2H3.
What are the key properties of 2-(2,4-difluorophenoxy)-1-[9-(2,4-dimethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]ethanone?
2-(2,4-difluorophenoxy)-1-[9-(2,4-dimethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]ethanone has a molecular weight of 449.45 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenoxy)-1-[9-(2,4-dimethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]ethanone is sourced from PubChem (CID 46956568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).