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

C26H33FN2O4 — CID 54659530

IUPAC2-[(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
SMILESO=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(F)cc2)O1)NCCc1ccccc1
InChIInChI=1S/C26H33FN2O4/c27-21-8-6-20(7-9-21)15-29-16-22(30)17-32-18-25-24(29)11-10-23(33-25)14-26(31)28-13-12-19-4-2-1-3-5-19/h1-9,22-25,30H,10-18H2,(H,28,31)/t22-,23-,24+,25-/m0/s1
InChIKeyKJQMSRBGACWBAQ-JBXUNAHCSA-N
MW456.56 g/mol
LogP2.68
Rot. Bonds7

About 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

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 (PubChem CID 54659530) has the molecular formula C26H33FN2O4 and a molecular weight of 456.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID54659530
Molecular FormulaC26H33FN2O4
Molecular Weight456.56 g/mol
Exact Mass456.24
IUPAC Name2-[(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
SMILESO=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(F)cc2)O1)NCCc1ccccc1
InChIInChI=1S/C26H33FN2O4/c27-21-8-6-20(7-9-21)15-29-16-22(30)17-32-18-25-24(29)11-10-23(33-25)14-26(31)28-13-12-19-4-2-1-3-5-19/h1-9,22-25,30H,10-18H2,(H,28,31)/t22-,23-,24+,25-/m0/s1
InChIKeyKJQMSRBGACWBAQ-JBXUNAHCSA-N
XLogP2.68
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide
CID 54658983
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
(3R,6aR,8R,10aR)-N-(4-fluorophenyl)-3-hydroxy-8-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658347
(3S,6aS,8R,10aS)-N-(4-fluorophenyl)-3-hydroxy-8-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658344
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,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
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,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,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
2-[(3R,6aS,8R,10aS)-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-[(2-chlorophenyl)methyl]acetamide
CID 54660358
2-[(3R,6aR,8S,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-[(2-chlorophenyl)methyl]acetamide
CID 54660364
2-[(3S,6aR,8S,10aR)-1-[(3,4-dichlorophenyl)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 54659305

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(F)cc2)O1)NCCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is KJQMSRBGACWBAQ-JBXUNAHCSA-N. The full InChI is InChI=1S/C26H33FN2O4/c27-21-8-6-20(7-9-21)15-29-16-22(30)17-32-18-25-24(29)11-10-23(33-25)14-26(31)28-13-12-19-4-2-1-3-5-19/h1-9,22-25,30H,10-18H2,(H,28,31)/t22-,23-,24+,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 456.56 g/mol, XLogP of 2.68, 7 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-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 is sourced from PubChem (CID 54659530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).