2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C28H32FN5O6 — CID 166525694

About 2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 166525694) has the molecular formula C28H32FN5O6 and a molecular weight of 553.59 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
• PubChem CID: 166525694
• Molecular Formula: C28H32FN5O6
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.23
• IUPAC Name: 2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
• SMILES: COc1ccc(N2C[C@@H]3C[C@H]2CN3C(=O)C[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)cc1
• InChI: InChI=1S/C28H32FN5O6/c1-39-21-7-5-18(6-8-21)32-12-20-10-19(32)13-33(20)25(36)11-23-27(37)26(28(38)24(15-35)40-23)34-14-22(30-31-34)16-3-2-4-17(29)9-16/h2-9,14,19-20,23-24,26-28,35,37-38H,10-13,15H2,1H3/t19-,20-,23-,24+,26+,27-,28-/m0/s1
• InChIKey: RULJPNSPLKZQEY-NTOOFFKASA-N
• XLogP: 1.00
• TPSA: 133.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?

The IUPAC name of 2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 166525694) is 2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

What is the SMILES notation for 2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?

The canonical SMILES for 2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is COc1ccc(N2C[C@@H]3C[C@H]2CN3C(=O)C[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)cc1.

What is the InChIKey of 2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?

The InChIKey is RULJPNSPLKZQEY-NTOOFFKASA-N. The full InChI is InChI=1S/C28H32FN5O6/c1-39-21-7-5-18(6-8-21)32-12-20-10-19(32)13-33(20)25(36)11-23-27(37)26(28(38)24(15-35)40-23)34-14-22(30-31-34)16-3-2-4-17(29)9-16/h2-9,14,19-20,23-24,26-28,35,37-38H,10-13,15H2,1H3/t19-,20-,23-,24+,26+,27-,28-/m0/s1.

What are the key properties of 2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?

2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 553.59 g/mol, XLogP of 1.00, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 166525694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).