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

C26H32F2N2O4 — CID 54658150

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

2-[(3S,6aR,8R,10aR)-1-[(2,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 54658150) has the molecular formula C26H32F2N2O4 and a molecular weight of 474.55 g/mol. Its IUPAC name is 2-[(3S,6aR,8R,10aR)-1-[(2,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,6aR,8R,10aR)-1-[(2,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1S)-1-phenylethyl]acetamide
• PubChem CID: 54658150
• Molecular Formula: C26H32F2N2O4
• Molecular Weight: 474.55 g/mol
• Exact Mass: 474.23
• IUPAC Name: 2-[(3S,6aR,8R,10aR)-1-[(2,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1S)-1-phenylethyl]acetamide
• SMILES: C[C@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)c1ccccc1
• InChI: InChI=1S/C26H32F2N2O4/c1-17(18-5-3-2-4-6-18)29-26(32)12-22-8-10-24-25(34-22)16-33-15-21(31)14-30(24)13-19-11-20(27)7-9-23(19)28/h2-7,9,11,17,21-22,24-25,31H,8,10,12-16H2,1H3,(H,29,32)/t17-,21-,22+,24+,25-/m0/s1
• InChIKey: DQNXWMIBEYQZGI-PFLGUNKNSA-N
• XLogP: 3.34
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.55
LogP ≤ 5	3.34
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-[(2,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1S)-1-phenylethyl]acetamide?

The IUPAC name of 2-[(3S,6aR,8R,10aR)-1-[(2,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1S)-1-phenylethyl]acetamide (CID 54658150) is 2-[(3S,6aR,8R,10aR)-1-[(2,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1S)-1-phenylethyl]acetamide.

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

The canonical SMILES for 2-[(3S,6aR,8R,10aR)-1-[(2,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1S)-1-phenylethyl]acetamide is C[C@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)c1ccccc1.

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

The InChIKey is DQNXWMIBEYQZGI-PFLGUNKNSA-N. The full InChI is InChI=1S/C26H32F2N2O4/c1-17(18-5-3-2-4-6-18)29-26(32)12-22-8-10-24-25(34-22)16-33-15-21(31)14-30(24)13-19-11-20(27)7-9-23(19)28/h2-7,9,11,17,21-22,24-25,31H,8,10,12-16H2,1H3,(H,29,32)/t17-,21-,22+,24+,25-/m0/s1.

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

2-[(3S,6aR,8R,10aR)-1-[(2,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 474.55 g/mol, XLogP of 3.34, 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-[(2,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 54658150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).