[(1R,5S)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxyphenyl)methanone

C20H21FN2O3 — CID 95799342

IUPAC[(1R,5S)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2[C@@H]3CC[C@H]2CC(O)(c2cccnc2F)C3)c1
InChIInChI=1S/C20H21FN2O3/c1-26-16-5-2-4-13(10-16)19(24)23-14-7-8-15(23)12-20(25,11-14)17-6-3-9-22-18(17)21/h2-6,9-10,14-15,25H,7-8,11-12H2,1H3/t14-,15+,20?
InChIKeyPAKHSPBYWQAXLT-DBIVSCPCSA-N
MW356.40 g/mol
LogP2.88
Rot. Bonds3

About [(1R,5S)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxyphenyl)methanone

[(1R,5S)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxyphenyl)methanone (PubChem CID 95799342) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is [(1R,5S)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(1R,5S)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxyphenyl)methanone
PubChem CID95799342
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name[(1R,5S)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2[C@@H]3CC[C@H]2CC(O)(c2cccnc2F)C3)c1
InChIInChI=1S/C20H21FN2O3/c1-26-16-5-2-4-13(10-16)19(24)23-14-7-8-15(23)12-20(25,11-14)17-6-3-9-22-18(17)21/h2-6,9-10,14-15,25H,7-8,11-12H2,1H3/t14-,15+,20?
InChIKeyPAKHSPBYWQAXLT-DBIVSCPCSA-N
XLogP2.88
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.88
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

[(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone
CID 95799353
[9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(3-methoxyphenyl)methanone
CID 46967758
(2-fluorophenyl)-[(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 95799343
(5-cyclopropyl-1,2-oxazol-3-yl)-[(1S,5S)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98062771
[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-3-yl]-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 110215183
benzyl 3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964623
(3-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90590806
(2,6-dimethylpiperidin-1-yl)-(3-methoxyphenyl)methanone
CID 2852240
(5-ethoxyfuran-2-yl)-[(1R,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 95808057
methyl 3-(3-fluoro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 123958944
(3-chlorophenyl)-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 16669726
[(5R)-5-hydroxy-3-pyridin-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 7407967

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [(1R,5S)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxyphenyl)methanone (CID 95799342) is [(1R,5S)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [(1R,5S)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [(1R,5S)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2[C@@H]3CC[C@H]2CC(O)(c2cccnc2F)C3)c1.
What is the InChIKey of [(1R,5S)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxyphenyl)methanone?
The InChIKey is PAKHSPBYWQAXLT-DBIVSCPCSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-26-16-5-2-4-13(10-16)19(24)23-14-7-8-15(23)12-20(25,11-14)17-6-3-9-22-18(17)21/h2-6,9-10,14-15,25H,7-8,11-12H2,1H3/t14-,15+,20?.
What are the key properties of [(1R,5S)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxyphenyl)methanone?
[(1R,5S)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxyphenyl)methanone has a molecular weight of 356.40 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 95799342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).