2-[(3S,6aR,8S,10aR)-1-(4-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide

C25H28F2N2O5 — CID 134829498

About 2-[(3S,6aR,8S,10aR)-1-(4-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide

2-[(3S,6aR,8S,10aR)-1-(4-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 134829498) has the molecular formula C25H28F2N2O5 and a molecular weight of 474.50 g/mol. Its IUPAC name is 2-[(3S,6aR,8S,10aR)-1-(4-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,6aR,8S,10aR)-1-(4-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide
• PubChem CID: 134829498
• Molecular Formula: C25H28F2N2O5
• Molecular Weight: 474.50 g/mol
• Exact Mass: 474.20
• IUPAC Name: 2-[(3S,6aR,8S,10aR)-1-(4-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide
• SMILES: O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccc(F)cc2)O1)NCc1cccc(F)c1
• InChI: InChI=1S/C25H28F2N2O5/c26-18-6-4-17(5-7-18)25(32)29-13-20(30)14-33-15-23-22(29)9-8-21(34-23)11-24(31)28-12-16-2-1-3-19(27)10-16/h1-7,10,20-23,30H,8-9,11-15H2,(H,28,31)/t20-,21-,22+,23-/m0/s1
• InChIKey: ZQATXVGHOZMHJG-GPJHCHHRSA-N
• XLogP: 2.42
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.50
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6aR,8S,10aR)-1-(4-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide?

The IUPAC name of 2-[(3S,6aR,8S,10aR)-1-(4-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide (CID 134829498) is 2-[(3S,6aR,8S,10aR)-1-(4-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide.

What is the SMILES notation for 2-[(3S,6aR,8S,10aR)-1-(4-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide?

The canonical SMILES for 2-[(3S,6aR,8S,10aR)-1-(4-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide is O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccc(F)cc2)O1)NCc1cccc(F)c1.

What is the InChIKey of 2-[(3S,6aR,8S,10aR)-1-(4-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide?

The InChIKey is ZQATXVGHOZMHJG-GPJHCHHRSA-N. The full InChI is InChI=1S/C25H28F2N2O5/c26-18-6-4-17(5-7-18)25(32)29-13-20(30)14-33-15-23-22(29)9-8-21(34-23)11-24(31)28-12-16-2-1-3-19(27)10-16/h1-7,10,20-23,30H,8-9,11-15H2,(H,28,31)/t20-,21-,22+,23-/m0/s1.

What are the key properties of 2-[(3S,6aR,8S,10aR)-1-(4-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide?

2-[(3S,6aR,8S,10aR)-1-(4-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 474.50 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6aR,8S,10aR)-1-(4-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 134829498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).