2-[(3R,6aS,8R,10aS)-1-(3-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide

C24H36FN3O7S — CID 54659420

About 2-[(3R,6aS,8R,10aS)-1-(3-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide

2-[(3R,6aS,8R,10aS)-1-(3-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 54659420) has the molecular formula C24H36FN3O7S and a molecular weight of 529.63 g/mol. Its IUPAC name is 2-[(3R,6aS,8R,10aS)-1-(3-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3R,6aS,8R,10aS)-1-(3-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide
• PubChem CID: 54659420
• Molecular Formula: C24H36FN3O7S
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.23
• IUPAC Name: 2-[(3R,6aS,8R,10aS)-1-(3-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide
• SMILES: O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(F)c2)O1)NCCCN1CCOCC1
• InChI: InChI=1S/C24H36FN3O7S/c25-18-3-1-4-21(13-18)36(31,32)28-15-19(29)16-34-17-23-22(28)6-5-20(35-23)14-24(30)26-7-2-8-27-9-11-33-12-10-27/h1,3-4,13,19-20,22-23,29H,2,5-12,14-17H2,(H,26,30)/t19-,20-,22+,23-/m1/s1
• InChIKey: JSTLBPNQIPARCE-YXPKMTABSA-N
• XLogP: 0.35
• TPSA: 117.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6aS,8R,10aS)-1-(3-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide?

The IUPAC name of 2-[(3R,6aS,8R,10aS)-1-(3-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide (CID 54659420) is 2-[(3R,6aS,8R,10aS)-1-(3-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide.

What is the SMILES notation for 2-[(3R,6aS,8R,10aS)-1-(3-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide?

The canonical SMILES for 2-[(3R,6aS,8R,10aS)-1-(3-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide is O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(F)c2)O1)NCCCN1CCOCC1.

What is the InChIKey of 2-[(3R,6aS,8R,10aS)-1-(3-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide?

The InChIKey is JSTLBPNQIPARCE-YXPKMTABSA-N. The full InChI is InChI=1S/C24H36FN3O7S/c25-18-3-1-4-21(13-18)36(31,32)28-15-19(29)16-34-17-23-22(28)6-5-20(35-23)14-24(30)26-7-2-8-27-9-11-33-12-10-27/h1,3-4,13,19-20,22-23,29H,2,5-12,14-17H2,(H,26,30)/t19-,20-,22+,23-/m1/s1.

What are the key properties of 2-[(3R,6aS,8R,10aS)-1-(3-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide?

2-[(3R,6aS,8R,10aS)-1-(3-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 529.63 g/mol, XLogP of 0.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6aS,8R,10aS)-1-(3-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 54659420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).