3-fluoro-4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide

C20H22FN3O2 — CID 71453796

IUPAC3-fluoro-4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
SMILESO=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(O)c(F)c1
InChIInChI=1S/C20H22FN3O2/c21-16-11-15(3-4-18(16)25)20(26)23-19-14-5-8-24(9-6-14)17(19)10-13-2-1-7-22-12-13/h1-4,7,11-12,14,17,19,25H,5-6,8-10H2,(H,23,26)/t17-,19+/m0/s1
InChIKeyRWGCYZQZMFBNFU-PKOBYXMFSA-N
MW355.41 g/mol
LogP2.36
Rot. Bonds4

About 3-fluoro-4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide

3-fluoro-4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide (PubChem CID 71453796) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 3-fluoro-4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
PubChem CID71453796
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name3-fluoro-4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
SMILESO=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(O)c(F)c1
InChIInChI=1S/C20H22FN3O2/c21-16-11-15(3-4-18(16)25)20(26)23-19-14-5-8-24(9-6-14)17(19)10-13-2-1-7-22-12-13/h1-4,7,11-12,14,17,19,25H,5-6,8-10H2,(H,23,26)/t17-,19+/m0/s1
InChIKeyRWGCYZQZMFBNFU-PKOBYXMFSA-N
XLogP2.36
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The IUPAC name of 3-fluoro-4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide (CID 71453796) is 3-fluoro-4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide.
What is the SMILES notation for 3-fluoro-4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The canonical SMILES for 3-fluoro-4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide is O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(O)c(F)c1.
What is the InChIKey of 3-fluoro-4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The InChIKey is RWGCYZQZMFBNFU-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H22FN3O2/c21-16-11-15(3-4-18(16)25)20(26)23-19-14-5-8-24(9-6-14)17(19)10-13-2-1-7-22-12-13/h1-4,7,11-12,14,17,19,25H,5-6,8-10H2,(H,23,26)/t17-,19+/m0/s1.
What are the key properties of 3-fluoro-4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
3-fluoro-4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide has a molecular weight of 355.41 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide is sourced from PubChem (CID 71453796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).