2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide

C19H28N2O4 — CID 54659116

IUPAC2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(C[C@H]1CC[C@@H]2NC[C@H](O)COC[C@H]2O1)NCCc1ccccc1
InChIInChI=1S/C19H28N2O4/c22-15-11-21-17-7-6-16(25-18(17)13-24-12-15)10-19(23)20-9-8-14-4-2-1-3-5-14/h1-5,15-18,21-22H,6-13H2,(H,20,23)/t15-,16+,17-,18+/m0/s1
InChIKeyQZZLECBEOHRSAG-XWTMOSNGSA-N
MW348.44 g/mol
LogP0.63
Rot. Bonds5

About 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide

2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide (PubChem CID 54659116) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide
PubChem CID54659116
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(C[C@H]1CC[C@@H]2NC[C@H](O)COC[C@H]2O1)NCCc1ccccc1
InChIInChI=1S/C19H28N2O4/c22-15-11-21-17-7-6-16(25-18(17)13-24-12-15)10-19(23)20-9-8-14-4-2-1-3-5-14/h1-5,15-18,21-22H,6-13H2,(H,20,23)/t15-,16+,17-,18+/m0/s1
InChIKeyQZZLECBEOHRSAG-XWTMOSNGSA-N
XLogP0.63
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide with MolForge

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Related Compounds

2-[(3R,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide
CID 54658165
2-[(3S,6aR,8R,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide
CID 54658031
2-[(3S,6aR,8R,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 54657586
2-[(3S,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 54657588
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
(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-[(3R,6aS,8R,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide
CID 54658550
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,6aR,8R,10aR)-3-hydroxy-1-(2-phenylethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 54658601
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-morpholin-2-yl-N-(2-phenylethyl)acetamide
CID 66434342

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide (CID 54659116) is 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide is O=C(C[C@H]1CC[C@@H]2NC[C@H](O)COC[C@H]2O1)NCCc1ccccc1.
What is the InChIKey of 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is QZZLECBEOHRSAG-XWTMOSNGSA-N. The full InChI is InChI=1S/C19H28N2O4/c22-15-11-21-17-7-6-16(25-18(17)13-24-12-15)10-19(23)20-9-8-14-4-2-1-3-5-14/h1-5,15-18,21-22H,6-13H2,(H,20,23)/t15-,16+,17-,18+/m0/s1.
What are the key properties of 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide?
2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 348.44 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 54659116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).