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-propylacetamide

C21H29FN2O5 — CID 54658190

IUPAC2-[(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-propylacetamide
SMILESCCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccc(F)cc2)O1
InChIInChI=1S/C21H29FN2O5/c1-2-9-23-20(26)10-17-7-8-18-19(29-17)13-28-12-16(25)11-24(18)21(27)14-3-5-15(22)6-4-14/h3-6,16-19,25H,2,7-13H2,1H3,(H,23,26)/t16-,17-,18+,19-/m0/s1
InChIKeyNESYIDJIGQNFTA-OKYOBFRVSA-N
MW408.47 g/mol
LogP1.49
Rot. Bonds5

About 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-propylacetamide

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-propylacetamide (PubChem CID 54658190) has the molecular formula C21H29FN2O5 and a molecular weight of 408.47 g/mol. Its IUPAC name is 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-propylacetamide.

Molecular Properties

Compound Name2-[(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-propylacetamide
PubChem CID54658190
Molecular FormulaC21H29FN2O5
Molecular Weight408.47 g/mol
Exact Mass408.21
IUPAC Name2-[(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-propylacetamide
SMILESCCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccc(F)cc2)O1
InChIInChI=1S/C21H29FN2O5/c1-2-9-23-20(26)10-17-7-8-18-19(29-17)13-28-12-16(25)11-24(18)21(27)14-3-5-15(22)6-4-14/h3-6,16-19,25H,2,7-13H2,1H3,(H,23,26)/t16-,17-,18+,19-/m0/s1
InChIKeyNESYIDJIGQNFTA-OKYOBFRVSA-N
XLogP1.49
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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-propylacetamide with MolForge

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Related Compounds

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,6aS,8R,10aS)-3-hydroxy-1-(pyridine-3-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
CID 54658634
2-[(3R,6aS,8R,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
CID 54658793
2-[(3S,6aS,8R,10aS)-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-(4-phenylphenyl)acetamide
CID 54658671
2-[(3R,6aS,8R,10aS)-1-(4-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-morpholin-4-ylethanone
CID 54659902
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,8S,10aS)-3-hydroxy-1-(pyridine-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,5-difluorophenyl)methyl]acetamide
CID 54659988
2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(oxane-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
CID 54659736
(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,6aR,8S,10aR)-3-hydroxy-1-(pyridine-3-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide
CID 54660187
2-[(3R,6aR,8R,10aR)-1-(2-fluorobenzoyl)-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 54660259

Frequently Asked Questions

What is the IUPAC name of 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-propylacetamide?
The IUPAC name of 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-propylacetamide (CID 54658190) is 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-propylacetamide.
What is the SMILES notation for 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-propylacetamide?
The canonical SMILES for 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-propylacetamide is CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccc(F)cc2)O1.
What is the InChIKey of 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-propylacetamide?
The InChIKey is NESYIDJIGQNFTA-OKYOBFRVSA-N. The full InChI is InChI=1S/C21H29FN2O5/c1-2-9-23-20(26)10-17-7-8-18-19(29-17)13-28-12-16(25)11-24(18)21(27)14-3-5-15(22)6-4-14/h3-6,16-19,25H,2,7-13H2,1H3,(H,23,26)/t16-,17-,18+,19-/m0/s1.
What are the key properties of 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-propylacetamide?
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-propylacetamide has a molecular weight of 408.47 g/mol, XLogP of 1.49, 5 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-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide is sourced from PubChem (CID 54658190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).