2-[(3S,6aR,8S,10aR)-1-[(2,5-difluorophenyl)methyl]-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

C25H29F3N2O4 — CID 53382787

IUPAC2-[(3S,6aR,8S,10aR)-1-[(2,5-difluorophenyl)methyl]-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
SMILESO=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)NCc1ccc(F)cc1
InChIInChI=1S/C25H29F3N2O4/c26-18-3-1-16(2-4-18)11-29-25(32)10-21-6-8-23-24(34-21)15-33-14-20(31)13-30(23)12-17-9-19(27)5-7-22(17)28/h1-5,7,9,20-21,23-24,31H,6,8,10-15H2,(H,29,32)/t20-,21-,23+,24-/m0/s1
InChIKeyGEZFYMMMWZCYFS-ZQRMPTRQSA-N
MW478.51 g/mol
LogP2.92
Rot. Bonds6

About 2-[(3S,6aR,8S,10aR)-1-[(2,5-difluorophenyl)methyl]-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

2-[(3S,6aR,8S,10aR)-1-[(2,5-difluorophenyl)methyl]-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 (PubChem CID 53382787) has the molecular formula C25H29F3N2O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is 2-[(3S,6aR,8S,10aR)-1-[(2,5-difluorophenyl)methyl]-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.

Molecular Properties

Compound Name2-[(3S,6aR,8S,10aR)-1-[(2,5-difluorophenyl)methyl]-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
PubChem CID53382787
Molecular FormulaC25H29F3N2O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Name2-[(3S,6aR,8S,10aR)-1-[(2,5-difluorophenyl)methyl]-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
SMILESO=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)NCc1ccc(F)cc1
InChIInChI=1S/C25H29F3N2O4/c26-18-3-1-16(2-4-18)11-29-25(32)10-21-6-8-23-24(34-21)15-33-14-20(31)13-30(23)12-17-9-19(27)5-7-22(17)28/h1-5,7,9,20-21,23-24,31H,6,8,10-15H2,(H,29,32)/t20-,21-,23+,24-/m0/s1
InChIKeyGEZFYMMMWZCYFS-ZQRMPTRQSA-N
XLogP2.92
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,6aR,8S,10aR)-1-[(2,5-difluorophenyl)methyl]-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 with MolForge

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Related Compounds

3-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]benzamide
CID 53382664
2-[(3R,6aR,8S,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-chlorophenyl)methyl]acetamide
CID 53382764
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-[(1S)-1-phenylethyl]acetamide
CID 53382777
2-[(3S,6aS,8R,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]-1-(4-methyl-1-piperazinyl)ethanone
CID 53382778
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-(2-phenylethyl)acetamide
CID 53382781
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-(cyclohexylmethyl)acetamide
CID 53382783
2-[(3R,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 53382786
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-(2-phenylethyl)acetamide
CID 53382795
N-[(4-fluorophenyl)methyl]-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]acetamide
CID 25390297
N-benzyl-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
CID 40781611
methyl 2-[(2R,5S,6S)-5-[(4-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]acetate
CID 53382565
methyl 2-[(2R,5S,6S)-5-[(3-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]acetate
CID 53382596

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6aR,8S,10aR)-1-[(2,5-difluorophenyl)methyl]-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?
The IUPAC name of 2-[(3S,6aR,8S,10aR)-1-[(2,5-difluorophenyl)methyl]-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 53382787) is 2-[(3S,6aR,8S,10aR)-1-[(2,5-difluorophenyl)methyl]-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.
What is the SMILES notation for 2-[(3S,6aR,8S,10aR)-1-[(2,5-difluorophenyl)methyl]-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?
The canonical SMILES for 2-[(3S,6aR,8S,10aR)-1-[(2,5-difluorophenyl)methyl]-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 is O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)NCc1ccc(F)cc1.
What is the InChIKey of 2-[(3S,6aR,8S,10aR)-1-[(2,5-difluorophenyl)methyl]-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?
The InChIKey is GEZFYMMMWZCYFS-ZQRMPTRQSA-N. The full InChI is InChI=1S/C25H29F3N2O4/c26-18-3-1-16(2-4-18)11-29-25(32)10-21-6-8-23-24(34-21)15-33-14-20(31)13-30(23)12-17-9-19(27)5-7-22(17)28/h1-5,7,9,20-21,23-24,31H,6,8,10-15H2,(H,29,32)/t20-,21-,23+,24-/m0/s1.
What are the key properties of 2-[(3S,6aR,8S,10aR)-1-[(2,5-difluorophenyl)methyl]-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?
2-[(3S,6aR,8S,10aR)-1-[(2,5-difluorophenyl)methyl]-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 has a molecular weight of 478.51 g/mol, XLogP of 2.92, 6 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-[(2,5-difluorophenyl)methyl]-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 is sourced from PubChem (CID 53382787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).