2-[(3S,6aS,8S,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-[(3,5-difluorophenyl)methyl]acetamide

C21H28F2N2O5 — CID 54657769

IUPAC2-[(3S,6aS,8S,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-[(3,5-difluorophenyl)methyl]acetamide
SMILESCCC(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)NCc3cc(F)cc(F)c3)CC[C@@H]21
InChIInChI=1S/C21H28F2N2O5/c1-2-21(28)25-10-16(26)11-29-12-19-18(25)4-3-17(30-19)8-20(27)24-9-13-5-14(22)7-15(23)6-13/h5-7,16-19,26H,2-4,8-12H2,1H3,(H,24,27)/t16-,17-,18-,19+/m0/s1
InChIKeyLJZGTTWSAOWWCB-CADBVGFASA-N
MW426.46 g/mol
LogP1.52
Rot. Bonds5

About 2-[(3S,6aS,8S,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-[(3,5-difluorophenyl)methyl]acetamide

2-[(3S,6aS,8S,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-[(3,5-difluorophenyl)methyl]acetamide (PubChem CID 54657769) has the molecular formula C21H28F2N2O5 and a molecular weight of 426.46 g/mol. Its IUPAC name is 2-[(3S,6aS,8S,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-[(3,5-difluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3S,6aS,8S,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-[(3,5-difluorophenyl)methyl]acetamide
PubChem CID54657769
Molecular FormulaC21H28F2N2O5
Molecular Weight426.46 g/mol
Exact Mass426.20
IUPAC Name2-[(3S,6aS,8S,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-[(3,5-difluorophenyl)methyl]acetamide
SMILESCCC(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)NCc3cc(F)cc(F)c3)CC[C@@H]21
InChIInChI=1S/C21H28F2N2O5/c1-2-21(28)25-10-16(26)11-29-12-19-18(25)4-3-17(30-19)8-20(27)24-9-13-5-14(22)7-15(23)6-13/h5-7,16-19,26H,2-4,8-12H2,1H3,(H,24,27)/t16-,17-,18-,19+/m0/s1
InChIKeyLJZGTTWSAOWWCB-CADBVGFASA-N
XLogP1.52
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6aS,8S,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-[(3,5-difluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(3S,6aS,8S,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-[(3,5-difluorophenyl)methyl]acetamide (CID 54657769) is 2-[(3S,6aS,8S,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-[(3,5-difluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3S,6aS,8S,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-[(3,5-difluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(3S,6aS,8S,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-[(3,5-difluorophenyl)methyl]acetamide is CCC(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)NCc3cc(F)cc(F)c3)CC[C@@H]21.
What is the InChIKey of 2-[(3S,6aS,8S,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-[(3,5-difluorophenyl)methyl]acetamide?
The InChIKey is LJZGTTWSAOWWCB-CADBVGFASA-N. The full InChI is InChI=1S/C21H28F2N2O5/c1-2-21(28)25-10-16(26)11-29-12-19-18(25)4-3-17(30-19)8-20(27)24-9-13-5-14(22)7-15(23)6-13/h5-7,16-19,26H,2-4,8-12H2,1H3,(H,24,27)/t16-,17-,18-,19+/m0/s1.
What are the key properties of 2-[(3S,6aS,8S,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-[(3,5-difluorophenyl)methyl]acetamide?
2-[(3S,6aS,8S,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-[(3,5-difluorophenyl)methyl]acetamide has a molecular weight of 426.46 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6aS,8S,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-[(3,5-difluorophenyl)methyl]acetamide is sourced from PubChem (CID 54657769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).