2-[(3R,6aS,8R,10aS)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(dimethylamino)propyl]acetamide

C22H34FN3O6S — CID 54659718

IUPAC2-[(3R,6aS,8R,10aS)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(dimethylamino)propyl]acetamide
SMILESCN(C)CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1
InChIInChI=1S/C22H34FN3O6S/c1-25(2)11-3-10-24-22(28)12-18-6-9-20-21(32-18)15-31-14-17(27)13-26(20)33(29,30)19-7-4-16(23)5-8-19/h4-5,7-8,17-18,20-21,27H,3,6,9-15H2,1-2H3,(H,24,28)/t17-,18-,20+,21-/m1/s1
InChIKeyMLVVMUPFJDOGDU-RMVXJAJNSA-N
MW487.59 g/mol
LogP0.58
Rot. Bonds8

About 2-[(3R,6aS,8R,10aS)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(dimethylamino)propyl]acetamide

2-[(3R,6aS,8R,10aS)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(dimethylamino)propyl]acetamide (PubChem CID 54659718) has the molecular formula C22H34FN3O6S and a molecular weight of 487.59 g/mol. Its IUPAC name is 2-[(3R,6aS,8R,10aS)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(dimethylamino)propyl]acetamide.

Molecular Properties

Compound Name2-[(3R,6aS,8R,10aS)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(dimethylamino)propyl]acetamide
PubChem CID54659718
Molecular FormulaC22H34FN3O6S
Molecular Weight487.59 g/mol
Exact Mass487.22
IUPAC Name2-[(3R,6aS,8R,10aS)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(dimethylamino)propyl]acetamide
SMILESCN(C)CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1
InChIInChI=1S/C22H34FN3O6S/c1-25(2)11-3-10-24-22(28)12-18-6-9-20-21(32-18)15-31-14-17(27)13-26(20)33(29,30)19-7-4-16(23)5-8-19/h4-5,7-8,17-18,20-21,27H,3,6,9-15H2,1-2H3,(H,24,28)/t17-,18-,20+,21-/m1/s1
InChIKeyMLVVMUPFJDOGDU-RMVXJAJNSA-N
XLogP0.58
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(3R,6aS,8R,10aS)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(dimethylamino)propyl]acetamide with MolForge

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Related Compounds

N-[(2R,3S,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide
CID 54639172
2-[(2S,5S,6S)-5-[(2-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 53382654
2-cyclopropyl-N-[(2S,3R,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]acetamide
CID 53382741
2-[(3S,6aS,8R,10aS)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide
CID 53382797
2-[(3R,6aR,8S,10aR)-1-(2-chlorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-methylacetamide
CID 53382796
N-[(2R,3R,6R)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(4-morpholinyl)acetamide
CID 54639370
N-cyclobutyl-2-[(2R,5R,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetamide
CID 54640227
3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]benzenesulfonamide
CID 54640251
2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]-N-[2-(1-piperidinyl)ethyl]acetamide
CID 54640286
N-ethyl-2-[(2S,5R,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54641626
N-[(2S,3R,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide
CID 54642231
N-[(2R,3R,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-piperidin-1-ylpropanamide
CID 54643551

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6aS,8R,10aS)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(dimethylamino)propyl]acetamide?
The IUPAC name of 2-[(3R,6aS,8R,10aS)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(dimethylamino)propyl]acetamide (CID 54659718) is 2-[(3R,6aS,8R,10aS)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(dimethylamino)propyl]acetamide.
What is the SMILES notation for 2-[(3R,6aS,8R,10aS)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(dimethylamino)propyl]acetamide?
The canonical SMILES for 2-[(3R,6aS,8R,10aS)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(dimethylamino)propyl]acetamide is CN(C)CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1.
What is the InChIKey of 2-[(3R,6aS,8R,10aS)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(dimethylamino)propyl]acetamide?
The InChIKey is MLVVMUPFJDOGDU-RMVXJAJNSA-N. The full InChI is InChI=1S/C22H34FN3O6S/c1-25(2)11-3-10-24-22(28)12-18-6-9-20-21(32-18)15-31-14-17(27)13-26(20)33(29,30)19-7-4-16(23)5-8-19/h4-5,7-8,17-18,20-21,27H,3,6,9-15H2,1-2H3,(H,24,28)/t17-,18-,20+,21-/m1/s1.
What are the key properties of 2-[(3R,6aS,8R,10aS)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(dimethylamino)propyl]acetamide?
2-[(3R,6aS,8R,10aS)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(dimethylamino)propyl]acetamide has a molecular weight of 487.59 g/mol, XLogP of 0.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6aS,8R,10aS)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(dimethylamino)propyl]acetamide is sourced from PubChem (CID 54659718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).