[3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-quinoxalin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C24H21FN6O2 — CID 118939446

About [3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-quinoxalin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone

[3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-quinoxalin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 118939446) has the molecular formula C24H21FN6O2 and a molecular weight of 444.47 g/mol. Its IUPAC name is [3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-quinoxalin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-quinoxalin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• PubChem CID: 118939446
• Molecular Formula: C24H21FN6O2
• Molecular Weight: 444.47 g/mol
• Exact Mass: 444.17
• IUPAC Name: [3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-quinoxalin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• SMILES: C[C@@H]1[C@H]2C[C@@H](Oc3cnc4ccccc4n3)[C@H](C2)N1C(=O)c1cccc(F)c1-n1nccn1
• InChI: InChI=1S/C24H21FN6O2/c1-14-15-11-20(21(12-15)33-22-13-26-18-7-2-3-8-19(18)29-22)30(14)24(32)16-5-4-6-17(25)23(16)31-27-9-10-28-31/h2-10,13-15,20-21H,11-12H2,1H3/t14-,15-,20+,21-/m1/s1
• InChIKey: NSGSMCRONWAJAL-SORVUCRQSA-N
• XLogP: 3.42
• TPSA: 86.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.47
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-quinoxalin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The IUPAC name of [3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-quinoxalin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 118939446) is [3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-quinoxalin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

What is the SMILES notation for [3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-quinoxalin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The canonical SMILES for [3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-quinoxalin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone is C[C@@H]1[C@H]2C[C@@H](Oc3cnc4ccccc4n3)[C@H](C2)N1C(=O)c1cccc(F)c1-n1nccn1.

What is the InChIKey of [3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-quinoxalin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The InChIKey is NSGSMCRONWAJAL-SORVUCRQSA-N. The full InChI is InChI=1S/C24H21FN6O2/c1-14-15-11-20(21(12-15)33-22-13-26-18-7-2-3-8-19(18)29-22)30(14)24(32)16-5-4-6-17(25)23(16)31-27-9-10-28-31/h2-10,13-15,20-21H,11-12H2,1H3/t14-,15-,20+,21-/m1/s1.

What are the key properties of [3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-quinoxalin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

[3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-quinoxalin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 444.47 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-quinoxalin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 118939446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).