2-[(3S,6aR,8R,10aR)-1-[(3-fluorophenyl)methyl]-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

C25H30F2N2O4 — CID 54660541

IUPAC2-[(3S,6aR,8R,10aR)-1-[(3-fluorophenyl)methyl]-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
SMILESO=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(F)c2)O1)NCc1cccc(F)c1
InChIInChI=1S/C25H30F2N2O4/c26-19-5-1-3-17(9-19)12-28-25(31)11-22-7-8-23-24(33-22)16-32-15-21(30)14-29(23)13-18-4-2-6-20(27)10-18/h1-6,9-10,21-24,30H,7-8,11-16H2,(H,28,31)/t21-,22+,23+,24-/m0/s1
InChIKeyWKDVSSRZFJFDJM-KEZOAJOQSA-N
MW460.52 g/mol
LogP2.78
Rot. Bonds6

About 2-[(3S,6aR,8R,10aR)-1-[(3-fluorophenyl)methyl]-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,8R,10aR)-1-[(3-fluorophenyl)methyl]-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 54660541) has the molecular formula C25H30F2N2O4 and a molecular weight of 460.52 g/mol. Its IUPAC name is 2-[(3S,6aR,8R,10aR)-1-[(3-fluorophenyl)methyl]-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 Name2-[(3S,6aR,8R,10aR)-1-[(3-fluorophenyl)methyl]-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 CID54660541
Molecular FormulaC25H30F2N2O4
Molecular Weight460.52 g/mol
Exact Mass460.22
IUPAC Name2-[(3S,6aR,8R,10aR)-1-[(3-fluorophenyl)methyl]-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
SMILESO=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(F)c2)O1)NCc1cccc(F)c1
InChIInChI=1S/C25H30F2N2O4/c26-19-5-1-3-17(9-19)12-28-25(31)11-22-7-8-23-24(33-22)16-32-15-21(30)14-29(23)13-18-4-2-6-20(27)10-18/h1-6,9-10,21-24,30H,7-8,11-16H2,(H,28,31)/t21-,22+,23+,24-/m0/s1
InChIKeyWKDVSSRZFJFDJM-KEZOAJOQSA-N
XLogP2.78
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,6aR,8R,10aR)-1-[(3-fluorophenyl)methyl]-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 with MolForge

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Related Compounds

2-[(3S,6aR,8R,10aR)-1-[(4-chlorophenyl)methyl]-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 54658779
2-[(3R,6aS,8S,10aS)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 54658643
2-[(3R,6aS,8S,10aS)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 54659791
2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 54660110
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
2-[(3S,6aR,8S,10aR)-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-benzylacetamide
CID 54660629
2-[(3S,6aR,8S,10aR)-1-benzyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 54660252
2-[(3S,6aR,8S,10aR)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide
CID 54659530
2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-benzylacetamide
CID 54660394
2-[(3R,6aR,8R,10aR)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide
CID 54657938
2-[(3R,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide
CID 54657939
2-[(3R,6aS,8R,10aS)-1-(cyclohexylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 54658068

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6aR,8R,10aR)-1-[(3-fluorophenyl)methyl]-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,8R,10aR)-1-[(3-fluorophenyl)methyl]-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 54660541) is 2-[(3S,6aR,8R,10aR)-1-[(3-fluorophenyl)methyl]-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,8R,10aR)-1-[(3-fluorophenyl)methyl]-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,8R,10aR)-1-[(3-fluorophenyl)methyl]-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)CN2Cc2cccc(F)c2)O1)NCc1cccc(F)c1.
What is the InChIKey of 2-[(3S,6aR,8R,10aR)-1-[(3-fluorophenyl)methyl]-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 WKDVSSRZFJFDJM-KEZOAJOQSA-N. The full InChI is InChI=1S/C25H30F2N2O4/c26-19-5-1-3-17(9-19)12-28-25(31)11-22-7-8-23-24(33-22)16-32-15-21(30)14-29(23)13-18-4-2-6-20(27)10-18/h1-6,9-10,21-24,30H,7-8,11-16H2,(H,28,31)/t21-,22+,23+,24-/m0/s1.
What are the key properties of 2-[(3S,6aR,8R,10aR)-1-[(3-fluorophenyl)methyl]-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,8R,10aR)-1-[(3-fluorophenyl)methyl]-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 460.52 g/mol, XLogP of 2.78, 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-[(3-fluorophenyl)methyl]-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 54660541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).