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

C21H31FN2O4 — CID 54658615

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

2-[(3S,6aR,8R,10aR)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide (PubChem CID 54658615) has the molecular formula C21H31FN2O4 and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-[(3S,6aR,8R,10aR)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide.

Molecular Properties

• Compound Name: 2-[(3S,6aR,8R,10aR)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
• PubChem CID: 54658615
• Molecular Formula: C21H31FN2O4
• Molecular Weight: 394.49 g/mol
• Exact Mass: 394.23
• IUPAC Name: 2-[(3S,6aR,8R,10aR)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
• SMILES: CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccccc2F)O1
• InChI: InChI=1S/C21H31FN2O4/c1-2-9-23-21(26)10-17-7-8-19-20(28-17)14-27-13-16(25)12-24(19)11-15-5-3-4-6-18(15)22/h3-6,16-17,19-20,25H,2,7-14H2,1H3,(H,23,26)/t16-,17+,19+,20-/m0/s1
• InChIKey: IWTONFLHASVNGT-CUDHKJQZSA-N
• XLogP: 1.85
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.49
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(3S,6aR,8R,10aR)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide (CID 54658615) is 2-[(3S,6aR,8R,10aR)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide.

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

The canonical SMILES for 2-[(3S,6aR,8R,10aR)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide is CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccccc2F)O1.

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

The InChIKey is IWTONFLHASVNGT-CUDHKJQZSA-N. The full InChI is InChI=1S/C21H31FN2O4/c1-2-9-23-21(26)10-17-7-8-19-20(28-17)14-27-13-16(25)12-24(19)11-15-5-3-4-6-18(15)22/h3-6,16-17,19-20,25H,2,7-14H2,1H3,(H,23,26)/t16-,17+,19+,20-/m0/s1.

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

2-[(3S,6aR,8R,10aR)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide has a molecular weight of 394.49 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6aR,8R,10aR)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide is sourced from PubChem (CID 54658615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).