1-[(1S,5S)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-phenoxyethanone

C21H23FN2O3 — CID 98137880

IUPAC1-[(1S,5S)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1C[C@@H]2CCC[C@@H](C1)C2(O)c1cccnc1F
InChIInChI=1S/C21H23FN2O3/c22-20-18(10-5-11-23-20)21(26)15-6-4-7-16(21)13-24(12-15)19(25)14-27-17-8-2-1-3-9-17/h1-3,5,8-11,15-16,26H,4,6-7,12-14H2/t15-,16-/m0/s1
InChIKeyXXYRTQAPLJPOLK-HOTGVXAUSA-N
MW370.42 g/mol
LogP2.75
Rot. Bonds4

About 1-[(1S,5S)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-phenoxyethanone

1-[(1S,5S)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-phenoxyethanone (PubChem CID 98137880) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is 1-[(1S,5S)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(1S,5S)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-phenoxyethanone
PubChem CID98137880
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name1-[(1S,5S)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1C[C@@H]2CCC[C@@H](C1)C2(O)c1cccnc1F
InChIInChI=1S/C21H23FN2O3/c22-20-18(10-5-11-23-20)21(26)15-6-4-7-16(21)13-24(12-15)19(25)14-27-17-8-2-1-3-9-17/h1-3,5,8-11,15-16,26H,4,6-7,12-14H2/t15-,16-/m0/s1
InChIKeyXXYRTQAPLJPOLK-HOTGVXAUSA-N
XLogP2.75
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-fluorophenyl)-[(1R,5R)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone
CID 98137879
[9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(3-methoxyphenyl)methanone
CID 46967758
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
CID 670243
2-phenoxy-1-(3-pyridin-4-yloxyazetidin-1-yl)ethanone
CID 154884068
2-(3-fluorophenoxy)-1-(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)ethanone
CID 154837948
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
1-(3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl)-2-(3-fluorophenoxy)ethanone
CID 156605496
2-(2,4-difluorophenoxy)-1-[9-(2,4-dimethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]ethanone
CID 46956568
1-[(3aR,4R,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-phenoxyethanone
CID 110131214
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110797836
1-(3-aminopiperidin-1-yl)-2-phenoxyethanone;hydrochloride
CID 119377679

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(1S,5S)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-phenoxyethanone (CID 98137880) is 1-[(1S,5S)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(1S,5S)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(1S,5S)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1C[C@@H]2CCC[C@@H](C1)C2(O)c1cccnc1F.
What is the InChIKey of 1-[(1S,5S)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-phenoxyethanone?
The InChIKey is XXYRTQAPLJPOLK-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H23FN2O3/c22-20-18(10-5-11-23-20)21(26)15-6-4-7-16(21)13-24(12-15)19(25)14-27-17-8-2-1-3-9-17/h1-3,5,8-11,15-16,26H,4,6-7,12-14H2/t15-,16-/m0/s1.
What are the key properties of 1-[(1S,5S)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-phenoxyethanone?
1-[(1S,5S)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-phenoxyethanone has a molecular weight of 370.42 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-2-phenoxyethanone is sourced from PubChem (CID 98137880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).