2-[(3R,6aS,8S,10aS)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclopentylacetamide

C23H32F2N2O4 — CID 54658363

IUPAC2-[(3R,6aS,8S,10aS)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclopentylacetamide
SMILESO=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cc(F)cc(F)c2)O1)NC1CCCC1
InChIInChI=1S/C23H32F2N2O4/c24-16-7-15(8-17(25)9-16)11-27-12-19(28)13-30-14-22-21(27)6-5-20(31-22)10-23(29)26-18-3-1-2-4-18/h7-9,18-22,28H,1-6,10-14H2,(H,26,29)/t19-,20+,21+,22-/m1/s1
InChIKeyJOEKHTNVWLEBBB-CLAROIROSA-N
MW438.52 g/mol
LogP2.52
Rot. Bonds5

About 2-[(3R,6aS,8S,10aS)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclopentylacetamide

2-[(3R,6aS,8S,10aS)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclopentylacetamide (PubChem CID 54658363) has the molecular formula C23H32F2N2O4 and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-[(3R,6aS,8S,10aS)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[(3R,6aS,8S,10aS)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclopentylacetamide
PubChem CID54658363
Molecular FormulaC23H32F2N2O4
Molecular Weight438.52 g/mol
Exact Mass438.23
IUPAC Name2-[(3R,6aS,8S,10aS)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclopentylacetamide
SMILESO=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cc(F)cc(F)c2)O1)NC1CCCC1
InChIInChI=1S/C23H32F2N2O4/c24-16-7-15(8-17(25)9-16)11-27-12-19(28)13-30-14-22-21(27)6-5-20(31-22)10-23(29)26-18-3-1-2-4-18/h7-9,18-22,28H,1-6,10-14H2,(H,26,29)/t19-,20+,21+,22-/m1/s1
InChIKeyJOEKHTNVWLEBBB-CLAROIROSA-N
XLogP2.52
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3R,6aS,8S,10aS)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclopentylacetamide with MolForge

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Related Compounds

2-[(3R,6aR,8S,10aR)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
CID 54660575
2-[(3S,6aS,8R,10aS)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
CID 54660574
2-[(3R,6aR,8R,10aR)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
CID 54660573
2-[(3S,6aS,8S,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-cyclobutylacetamide
CID 54657831
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-[(3-fluorophenyl)methyl]acetamide
CID 54660541
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-(pyridin-4-ylmethyl)acetamide
CID 54658643
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-[(3-fluorophenyl)methyl]acetamide
CID 54658779
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-[(3S,6aR,8S,10aR)-3-hydroxy-1-(pyridin-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide
CID 54658055
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
2-[(3R,6aS,8R,10aS)-1-(cyclohexylmethyl)-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 54658068
2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(pyridine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
CID 54658743

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6aS,8S,10aS)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclopentylacetamide?
The IUPAC name of 2-[(3R,6aS,8S,10aS)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclopentylacetamide (CID 54658363) is 2-[(3R,6aS,8S,10aS)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[(3R,6aS,8S,10aS)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclopentylacetamide?
The canonical SMILES for 2-[(3R,6aS,8S,10aS)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclopentylacetamide is O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cc(F)cc(F)c2)O1)NC1CCCC1.
What is the InChIKey of 2-[(3R,6aS,8S,10aS)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclopentylacetamide?
The InChIKey is JOEKHTNVWLEBBB-CLAROIROSA-N. The full InChI is InChI=1S/C23H32F2N2O4/c24-16-7-15(8-17(25)9-16)11-27-12-19(28)13-30-14-22-21(27)6-5-20(31-22)10-23(29)26-18-3-1-2-4-18/h7-9,18-22,28H,1-6,10-14H2,(H,26,29)/t19-,20+,21+,22-/m1/s1.
What are the key properties of 2-[(3R,6aS,8S,10aS)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclopentylacetamide?
2-[(3R,6aS,8S,10aS)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclopentylacetamide has a molecular weight of 438.52 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6aS,8S,10aS)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclopentylacetamide is sourced from PubChem (CID 54658363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).