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

C27H30FN5O6 — CID 166525719

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

[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 166525719) has the molecular formula C27H30FN5O6 and a molecular weight of 539.56 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
• PubChem CID: 166525719
• Molecular Formula: C27H30FN5O6
• Molecular Weight: 539.56 g/mol
• Exact Mass: 539.22
• IUPAC Name: [(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
• SMILES: COc1ccc(N2C[C@@H]3C[C@H]2CN3C(=O)[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)cc1
• InChI: InChI=1S/C27H30FN5O6/c1-38-20-7-5-17(6-8-20)31-11-19-10-18(31)12-32(19)27(37)26-25(36)23(24(35)22(14-34)39-26)33-13-21(29-30-33)15-3-2-4-16(28)9-15/h2-9,13,18-19,22-26,34-36H,10-12,14H2,1H3/t18-,19-,22+,23-,24-,25+,26+/m0/s1
• InChIKey: AFGAJEGYRRVELM-UQMHEJKJSA-N
• XLogP: 0.61
• TPSA: 133.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.56
LogP ≤ 5	0.61
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 [(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?

The IUPAC name of [(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 166525719) is [(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

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

The canonical SMILES for [(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is COc1ccc(N2C[C@@H]3C[C@H]2CN3C(=O)[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 [(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?

The InChIKey is AFGAJEGYRRVELM-UQMHEJKJSA-N. The full InChI is InChI=1S/C27H30FN5O6/c1-38-20-7-5-17(6-8-20)31-11-19-10-18(31)12-32(19)27(37)26-25(36)23(24(35)22(14-34)39-26)33-13-21(29-30-33)15-3-2-4-16(28)9-15/h2-9,13,18-19,22-26,34-36H,10-12,14H2,1H3/t18-,19-,22+,23-,24-,25+,26+/m0/s1.

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

[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 539.56 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(1S,4S)-5-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 166525719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).