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

C17H17FN4O2 — CID 95799353

IUPAC[(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1[C@@H]2CC[C@H]1CC(O)(c1cccnc1F)C2
InChIInChI=1S/C17H17FN4O2/c18-15-13(2-1-5-21-15)17(24)8-11-3-4-12(9-17)22(11)16(23)14-10-19-6-7-20-14/h1-2,5-7,10-12,24H,3-4,8-9H2/t11-,12+,17?
InChIKeyKOBLMFIGAAJBKT-GTKHYJCHSA-N
MW328.35 g/mol
LogP1.67
Rot. Bonds2

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

[(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone (PubChem CID 95799353) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is [(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone
PubChem CID95799353
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC Name[(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1[C@@H]2CC[C@H]1CC(O)(c1cccnc1F)C2
InChIInChI=1S/C17H17FN4O2/c18-15-13(2-1-5-21-15)17(24)8-11-3-4-12(9-17)22(11)16(23)14-10-19-6-7-20-14/h1-2,5-7,10-12,24H,3-4,8-9H2/t11-,12+,17?
InChIKeyKOBLMFIGAAJBKT-GTKHYJCHSA-N
XLogP1.67
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(2-fluorophenyl)-[(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 95799343
[(1R,5S)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxyphenyl)methanone
CID 95799342
[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
(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(2-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 95799356
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone
CID 90591300
pyridin-2-yl-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121185862
(5-cyclopropyl-1,2-oxazol-3-yl)-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]methanone
CID 95800988
(3-hydroxy-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-2-ylmethanone
CID 649299
(1R,2R,4S)-N-(2,3-dihydro-1H-inden-2-yl)-2-ethyl-7-(pyrazine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 154567511
tert-butyl 3-(3-fluoro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67464903

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone (CID 95799353) is [(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone is O=C(c1cnccn1)N1[C@@H]2CC[C@H]1CC(O)(c1cccnc1F)C2.
What is the InChIKey of [(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone?
The InChIKey is KOBLMFIGAAJBKT-GTKHYJCHSA-N. The full InChI is InChI=1S/C17H17FN4O2/c18-15-13(2-1-5-21-15)17(24)8-11-3-4-12(9-17)22(11)16(23)14-10-19-6-7-20-14/h1-2,5-7,10-12,24H,3-4,8-9H2/t11-,12+,17?.
What are the key properties of [(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone?
[(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone has a molecular weight of 328.35 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 95799353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).