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

C21H30Cl2N2O4 — CID 54659305

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

2-[(3S,6aR,8S,10aR)-1-[(3,4-dichlorophenyl)methyl]-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 54659305) has the molecular formula C21H30Cl2N2O4 and a molecular weight of 445.39 g/mol. Its IUPAC name is 2-[(3S,6aR,8S,10aR)-1-[(3,4-dichlorophenyl)methyl]-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 Name: 2-[(3S,6aR,8S,10aR)-1-[(3,4-dichlorophenyl)methyl]-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: 54659305
• Molecular Formula: C21H30Cl2N2O4
• Molecular Weight: 445.39 g/mol
• Exact Mass: 444.16
• IUPAC Name: 2-[(3S,6aR,8S,10aR)-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
• SMILES: CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1
• InChI: InChI=1S/C21H30Cl2N2O4/c1-2-7-24-21(27)9-16-4-6-19-20(29-16)13-28-12-15(26)11-25(19)10-14-3-5-17(22)18(23)8-14/h3,5,8,15-16,19-20,26H,2,4,6-7,9-13H2,1H3,(H,24,27)/t15-,16-,19+,20-/m0/s1
• InChIKey: IQIGJWNUIWVINT-FEHORTKBSA-N
• XLogP: 3.02
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.39
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6aR,8S,10aR)-1-[(3,4-dichlorophenyl)methyl]-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-[(3S,6aR,8S,10aR)-1-[(3,4-dichlorophenyl)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 54659305) is 2-[(3S,6aR,8S,10aR)-1-[(3,4-dichlorophenyl)methyl]-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-[(3S,6aR,8S,10aR)-1-[(3,4-dichlorophenyl)methyl]-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-[(3S,6aR,8S,10aR)-1-[(3,4-dichlorophenyl)methyl]-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)CN2Cc2ccc(Cl)c(Cl)c2)O1.

What is the InChIKey of 2-[(3S,6aR,8S,10aR)-1-[(3,4-dichlorophenyl)methyl]-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 IQIGJWNUIWVINT-FEHORTKBSA-N. The full InChI is InChI=1S/C21H30Cl2N2O4/c1-2-7-24-21(27)9-16-4-6-19-20(29-16)13-28-12-15(26)11-25(19)10-14-3-5-17(22)18(23)8-14/h3,5,8,15-16,19-20,26H,2,4,6-7,9-13H2,1H3,(H,24,27)/t15-,16-,19+,20-/m0/s1.

What are the key properties of 2-[(3S,6aR,8S,10aR)-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide?

2-[(3S,6aR,8S,10aR)-1-[(3,4-dichlorophenyl)methyl]-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 445.39 g/mol, XLogP of 3.02, 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-[(3,4-dichlorophenyl)methyl]-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 54659305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).