2-[(3S,6aS,8R,10aS)-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-ethylacetamide

C20H29FN2O4 — CID 54660044

About 2-[(3S,6aS,8R,10aS)-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-ethylacetamide

2-[(3S,6aS,8R,10aS)-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-ethylacetamide (PubChem CID 54660044) has the molecular formula C20H29FN2O4 and a molecular weight of 380.46 g/mol. Its IUPAC name is 2-[(3S,6aS,8R,10aS)-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-ethylacetamide.

Molecular Properties

• Compound Name: 2-[(3S,6aS,8R,10aS)-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-ethylacetamide
• PubChem CID: 54660044
• Molecular Formula: C20H29FN2O4
• Molecular Weight: 380.46 g/mol
• Exact Mass: 380.21
• IUPAC Name: 2-[(3S,6aS,8R,10aS)-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-ethylacetamide
• SMILES: CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccccc2F)O1
• InChI: InChI=1S/C20H29FN2O4/c1-2-22-20(25)9-16-7-8-18-19(27-16)13-26-12-15(24)11-23(18)10-14-5-3-4-6-17(14)21/h3-6,15-16,18-19,24H,2,7-13H2,1H3,(H,22,25)/t15-,16+,18-,19+/m0/s1
• InChIKey: TXQINWPPIWDOAM-OGWHTMIXSA-N
• XLogP: 1.46
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.46
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6aS,8R,10aS)-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-ethylacetamide?

The IUPAC name of 2-[(3S,6aS,8R,10aS)-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-ethylacetamide (CID 54660044) is 2-[(3S,6aS,8R,10aS)-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-ethylacetamide.

What is the SMILES notation for 2-[(3S,6aS,8R,10aS)-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-ethylacetamide?

The canonical SMILES for 2-[(3S,6aS,8R,10aS)-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-ethylacetamide is CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccccc2F)O1.

What is the InChIKey of 2-[(3S,6aS,8R,10aS)-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-ethylacetamide?

The InChIKey is TXQINWPPIWDOAM-OGWHTMIXSA-N. The full InChI is InChI=1S/C20H29FN2O4/c1-2-22-20(25)9-16-7-8-18-19(27-16)13-26-12-15(24)11-23(18)10-14-5-3-4-6-17(14)21/h3-6,15-16,18-19,24H,2,7-13H2,1H3,(H,22,25)/t15-,16+,18-,19+/m0/s1.

What are the key properties of 2-[(3S,6aS,8R,10aS)-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-ethylacetamide?

2-[(3S,6aS,8R,10aS)-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-ethylacetamide has a molecular weight of 380.46 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6aS,8R,10aS)-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-ethylacetamide is sourced from PubChem (CID 54660044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).