[3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone

C22H22FN5O2 — CID 140702375

About [3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone

[3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 140702375) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is [3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

• Compound Name: [3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• PubChem CID: 140702375
• Molecular Formula: C22H22FN5O2
• Molecular Weight: 407.45 g/mol
• Exact Mass: 407.18
• IUPAC Name: [3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• SMILES: Cc1ccc(O[C@@H]2C[C@@H]3CC[C@@H]2N(C(=O)c2cccc(F)c2-n2nccn2)C3)nc1
• InChI: InChI=1S/C22H22FN5O2/c1-14-5-8-20(24-12-14)30-19-11-15-6-7-18(19)27(13-15)22(29)16-3-2-4-17(23)21(16)28-25-9-10-26-28/h2-5,8-10,12,15,18-19H,6-7,11,13H2,1H3/t15-,18-,19+/m0/s1
• InChIKey: JPHYRUVZEOSJKJ-ZYSHUDEJSA-N
• XLogP: 3.18
• TPSA: 73.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.45
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

The IUPAC name of [3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 140702375) is [3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

What is the SMILES notation for [3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

The canonical SMILES for [3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is Cc1ccc(O[C@@H]2C[C@@H]3CC[C@@H]2N(C(=O)c2cccc(F)c2-n2nccn2)C3)nc1.

What is the InChIKey of [3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

The InChIKey is JPHYRUVZEOSJKJ-ZYSHUDEJSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-14-5-8-20(24-12-14)30-19-11-15-6-7-18(19)27(13-15)22(29)16-3-2-4-17(23)21(16)28-25-9-10-26-28/h2-5,8-10,12,15,18-19H,6-7,11,13H2,1H3/t15-,18-,19+/m0/s1.

What are the key properties of [3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

[3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 407.45 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 140702375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).