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

C19H18F2N2O2 — CID 95799343

IUPAC(2-fluorophenyl)-[(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1ccccc1F)N1[C@@H]2CC[C@H]1CC(O)(c1cccnc1F)C2
InChIInChI=1S/C19H18F2N2O2/c20-16-6-2-1-4-14(16)18(24)23-12-7-8-13(23)11-19(25,10-12)15-5-3-9-22-17(15)21/h1-6,9,12-13,25H,7-8,10-11H2/t12-,13+,19?
InChIKeyUHRDMKWMDNAAAK-ZHZUQJFRSA-N
MW344.36 g/mol
LogP3.01
Rot. Bonds2

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

(2-fluorophenyl)-[(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 95799343) has the molecular formula C19H18F2N2O2 and a molecular weight of 344.36 g/mol. Its IUPAC name is (2-fluorophenyl)-[(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID95799343
Molecular FormulaC19H18F2N2O2
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name(2-fluorophenyl)-[(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1ccccc1F)N1[C@@H]2CC[C@H]1CC(O)(c1cccnc1F)C2
InChIInChI=1S/C19H18F2N2O2/c20-16-6-2-1-4-14(16)18(24)23-12-7-8-13(23)11-19(25,10-12)15-5-3-9-22-17(15)21/h1-6,9,12-13,25H,7-8,10-11H2/t12-,13+,19?
InChIKeyUHRDMKWMDNAAAK-ZHZUQJFRSA-N
XLogP3.01
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
(2-fluorophenyl)-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98060014
(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
benzyl 3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964623
[(1R,5S)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxyphenyl)methanone
CID 95799342
(2-fluorophenyl)-[(1R,5R)-9-(2-fluoro-3-pyridinyl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone
CID 98137879
[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
2,2,2-trifluoro-1-[(1S,5R)-3-(2-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone
CID 1446836
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2-fluorophenyl)methanone
CID 63764552
(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(2-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 95799356
7-[(1R,5S)-3-hydroxy-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-methyl-3H-isoindol-1-one
CID 95808056
methyl 3-(3-fluoro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 123958944

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 95799343) is (2-fluorophenyl)-[(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone is O=C(c1ccccc1F)N1[C@@H]2CC[C@H]1CC(O)(c1cccnc1F)C2.
What is the InChIKey of (2-fluorophenyl)-[(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is UHRDMKWMDNAAAK-ZHZUQJFRSA-N. The full InChI is InChI=1S/C19H18F2N2O2/c20-16-6-2-1-4-14(16)18(24)23-12-7-8-13(23)11-19(25,10-12)15-5-3-9-22-17(15)21/h1-6,9,12-13,25H,7-8,10-11H2/t12-,13+,19?.
What are the key properties of (2-fluorophenyl)-[(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?
(2-fluorophenyl)-[(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 344.36 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 95799343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).