2-[(3R,6aR,8S,10aR)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide

C20H29FN2O6S — CID 134829523

IUPAC2-[(3R,6aR,8S,10aR)-1-(2-fluorophenyl)sulfonyl-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)CN2S(=O)(=O)c2ccccc2F)O1
InChIInChI=1S/C20H29FN2O6S/c1-2-9-22-20(25)10-15-7-8-17-18(29-15)13-28-12-14(24)11-23(17)30(26,27)19-6-4-3-5-16(19)21/h3-6,14-15,17-18,24H,2,7-13H2,1H3,(H,22,25)/t14-,15+,17-,18+/m1/s1
InChIKeyILEDVWGNSINMBI-ATLSCFEFSA-N
MW444.53 g/mol
LogP1.04
Rot. Bonds6

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

2-[(3R,6aR,8S,10aR)-1-(2-fluorophenyl)sulfonyl-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 134829523) has the molecular formula C20H29FN2O6S and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[(3R,6aR,8S,10aR)-1-(2-fluorophenyl)sulfonyl-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-[(3R,6aR,8S,10aR)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
PubChem CID134829523
Molecular FormulaC20H29FN2O6S
Molecular Weight444.53 g/mol
Exact Mass444.17
IUPAC Name2-[(3R,6aR,8S,10aR)-1-(2-fluorophenyl)sulfonyl-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)CN2S(=O)(=O)c2ccccc2F)O1
InChIInChI=1S/C20H29FN2O6S/c1-2-9-22-20(25)10-15-7-8-17-18(29-15)13-28-12-14(24)11-23(17)30(26,27)19-6-4-3-5-16(19)21/h3-6,14-15,17-18,24H,2,7-13H2,1H3,(H,22,25)/t14-,15+,17-,18+/m1/s1
InChIKeyILEDVWGNSINMBI-ATLSCFEFSA-N
XLogP1.04
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3R,6aR,8S,10aR)-1-(2-fluorophenyl)sulfonyl-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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Launch Full Analysis

Related Compounds

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-[(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,6aR,8S,10aR)-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-chlorophenyl)methyl]acetamide
CID 54658039
methyl 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-nitrophenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate
CID 71723228
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
2-[(3S,6aS,8R,10aS)-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-ethylacetamide
CID 54660044
2-[(3R,6aR,8R,10aR)-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-(cyclopropylmethyl)acetamide
CID 134829541
2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(2-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid
CID 54659679
2-[(3R,6aR,8R,10aR)-1-(4-chlorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 54659361
2-[(3R,6aS,8R,10aS)-1-(3-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-morpholin-4-ylpropyl)acetamide
CID 54659420
2-[(3R,6aR,8S,10aR)-1-(3-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-morpholin-4-ylpropyl)acetamide
CID 54659426
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6aR,8S,10aR)-1-(2-fluorophenyl)sulfonyl-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-[(3R,6aR,8S,10aR)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide (CID 134829523) is 2-[(3R,6aR,8S,10aR)-1-(2-fluorophenyl)sulfonyl-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-[(3R,6aR,8S,10aR)-1-(2-fluorophenyl)sulfonyl-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-[(3R,6aR,8S,10aR)-1-(2-fluorophenyl)sulfonyl-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)CN2S(=O)(=O)c2ccccc2F)O1.
What is the InChIKey of 2-[(3R,6aR,8S,10aR)-1-(2-fluorophenyl)sulfonyl-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 ILEDVWGNSINMBI-ATLSCFEFSA-N. The full InChI is InChI=1S/C20H29FN2O6S/c1-2-9-22-20(25)10-15-7-8-17-18(29-15)13-28-12-14(24)11-23(17)30(26,27)19-6-4-3-5-16(19)21/h3-6,14-15,17-18,24H,2,7-13H2,1H3,(H,22,25)/t14-,15+,17-,18+/m1/s1.
What are the key properties of 2-[(3R,6aR,8S,10aR)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide?
2-[(3R,6aR,8S,10aR)-1-(2-fluorophenyl)sulfonyl-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 444.53 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6aR,8S,10aR)-1-(2-fluorophenyl)sulfonyl-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 134829523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).