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

C21H28Cl2N2O5 — CID 53382776

IUPAC2-[(3R,6aR,8S,10aR)-1-(3,5-dichlorobenzoyl)-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)CN2C(=O)c2cc(Cl)cc(Cl)c2)O1
InChIInChI=1S/C21H28Cl2N2O5/c1-2-5-24-20(27)9-17-3-4-18-19(30-17)12-29-11-16(26)10-25(18)21(28)13-6-14(22)8-15(23)7-13/h6-8,16-19,26H,2-5,9-12H2,1H3,(H,24,27)/t16-,17+,18-,19+/m1/s1
InChIKeyFRJBJJIOXYNFGS-HCXYKTFWSA-N
MW459.37 g/mol
LogP2.66
Rot. Bonds5

About 2-[(3R,6aR,8S,10aR)-1-(3,5-dichlorobenzoyl)-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-(3,5-dichlorobenzoyl)-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 53382776) has the molecular formula C21H28Cl2N2O5 and a molecular weight of 459.37 g/mol. Its IUPAC name is 2-[(3R,6aR,8S,10aR)-1-(3,5-dichlorobenzoyl)-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-(3,5-dichlorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
PubChem CID53382776
Molecular FormulaC21H28Cl2N2O5
Molecular Weight459.37 g/mol
Exact Mass458.14
IUPAC Name2-[(3R,6aR,8S,10aR)-1-(3,5-dichlorobenzoyl)-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)CN2C(=O)c2cc(Cl)cc(Cl)c2)O1
InChIInChI=1S/C21H28Cl2N2O5/c1-2-5-24-20(27)9-17-3-4-18-19(30-17)12-29-11-16(26)10-25(18)21(28)13-6-14(22)8-15(23)7-13/h6-8,16-19,26H,2-5,9-12H2,1H3,(H,24,27)/t16-,17+,18-,19+/m1/s1
InChIKeyFRJBJJIOXYNFGS-HCXYKTFWSA-N
XLogP2.66
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3R,6aR,8S,10aR)-1-(3,5-dichlorobenzoyl)-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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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6aR,8S,10aR)-1-(3,5-dichlorobenzoyl)-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-(3,5-dichlorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide (CID 53382776) is 2-[(3R,6aR,8S,10aR)-1-(3,5-dichlorobenzoyl)-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-(3,5-dichlorobenzoyl)-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-(3,5-dichlorobenzoyl)-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)CN2C(=O)c2cc(Cl)cc(Cl)c2)O1.
What is the InChIKey of 2-[(3R,6aR,8S,10aR)-1-(3,5-dichlorobenzoyl)-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 FRJBJJIOXYNFGS-HCXYKTFWSA-N. The full InChI is InChI=1S/C21H28Cl2N2O5/c1-2-5-24-20(27)9-17-3-4-18-19(30-17)12-29-11-16(26)10-25(18)21(28)13-6-14(22)8-15(23)7-13/h6-8,16-19,26H,2-5,9-12H2,1H3,(H,24,27)/t16-,17+,18-,19+/m1/s1.
What are the key properties of 2-[(3R,6aR,8S,10aR)-1-(3,5-dichlorobenzoyl)-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-(3,5-dichlorobenzoyl)-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 459.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6aR,8S,10aR)-1-(3,5-dichlorobenzoyl)-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 53382776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).