[9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(3-methoxyphenyl)methanone

C21H23FN2O3 — CID 46967758

IUPAC[9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CC3CCCC(C2)C3(O)c2cccnc2F)c1
InChIInChI=1S/C21H23FN2O3/c1-27-17-8-2-5-14(11-17)20(25)24-12-15-6-3-7-16(13-24)21(15,26)18-9-4-10-23-19(18)22/h2,4-5,8-11,15-16,26H,3,6-7,12-13H2,1H3
InChIKeyRFURSIKRNGZJJK-UHFFFAOYSA-N
MW370.42 g/mol
LogP2.99
Rot. Bonds3

About [9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(3-methoxyphenyl)methanone

[9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(3-methoxyphenyl)methanone (PubChem CID 46967758) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is [9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(3-methoxyphenyl)methanone
PubChem CID46967758
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name[9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CC3CCCC(C2)C3(O)c2cccnc2F)c1
InChIInChI=1S/C21H23FN2O3/c1-27-17-8-2-5-14(11-17)20(25)24-12-15-6-3-7-16(13-24)21(15,26)18-9-4-10-23-19(18)22/h2,4-5,8-11,15-16,26H,3,6-7,12-13H2,1H3
InChIKeyRFURSIKRNGZJJK-UHFFFAOYSA-N
XLogP2.99
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.99
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
[(1R,5S)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxyphenyl)methanone
CID 95799342
(3-hydroxyazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 63107497
[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone
CID 95043086
(3,5-dimethylpiperazin-1-yl)-(3-methoxyphenyl)methanone
CID 63874051
[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 129341861
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812131
(3-methoxyphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 712550
(3-methoxyphenyl)-[(3R)-3-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 124968475
[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(3-methoxyphenyl)methanone
CID 122258315
(3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone
CID 80660380

Frequently Asked Questions

What is the IUPAC name of [9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(3-methoxyphenyl)methanone (CID 46967758) is [9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CC3CCCC(C2)C3(O)c2cccnc2F)c1.
What is the InChIKey of [9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(3-methoxyphenyl)methanone?
The InChIKey is RFURSIKRNGZJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-27-17-8-2-5-14(11-17)20(25)24-12-15-6-3-7-16(13-24)21(15,26)18-9-4-10-23-19(18)22/h2,4-5,8-11,15-16,26H,3,6-7,12-13H2,1H3.
What are the key properties of [9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(3-methoxyphenyl)methanone?
[9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(3-methoxyphenyl)methanone has a molecular weight of 370.42 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 46967758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).