ethyl 3-[8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]propane-1-sulfonate

C26H32ClN3O6S — CID 87623218

About ethyl 3-[8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]propane-1-sulfonate

ethyl 3-[8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]propane-1-sulfonate (PubChem CID 87623218) has the molecular formula C26H32ClN3O6S and a molecular weight of 550.08 g/mol. Its IUPAC name is ethyl 3-[8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: ethyl 3-[8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]propane-1-sulfonate
• PubChem CID: 87623218
• Molecular Formula: C26H32ClN3O6S
• Molecular Weight: 550.08 g/mol
• Exact Mass: 549.17
• IUPAC Name: ethyl 3-[8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]propane-1-sulfonate
• SMILES: CCOS(=O)(=O)CCCC1OC(c2cccc(OC)c2OC)c2cc(Cl)ccc2-n2c(C(C)C)nnc21
• InChI: InChI=1S/C26H32ClN3O6S/c1-6-35-37(31,32)14-8-11-22-26-29-28-25(16(2)3)30(26)20-13-12-17(27)15-19(20)23(36-22)18-9-7-10-21(33-4)24(18)34-5/h7,9-10,12-13,15-16,22-23H,6,8,11,14H2,1-5H3
• InChIKey: IFERUGNJRUOTKA-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 101.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.08
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]propane-1-sulfonate?

The IUPAC name of ethyl 3-[8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]propane-1-sulfonate (CID 87623218) is ethyl 3-[8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]propane-1-sulfonate.

What is the SMILES notation for ethyl 3-[8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]propane-1-sulfonate?

The canonical SMILES for ethyl 3-[8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]propane-1-sulfonate is CCOS(=O)(=O)CCCC1OC(c2cccc(OC)c2OC)c2cc(Cl)ccc2-n2c(C(C)C)nnc21.

What is the InChIKey of ethyl 3-[8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]propane-1-sulfonate?

The InChIKey is IFERUGNJRUOTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O6S/c1-6-35-37(31,32)14-8-11-22-26-29-28-25(16(2)3)30(26)20-13-12-17(27)15-19(20)23(36-22)18-9-7-10-21(33-4)24(18)34-5/h7,9-10,12-13,15-16,22-23H,6,8,11,14H2,1-5H3.

What are the key properties of ethyl 3-[8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]propane-1-sulfonate?

ethyl 3-[8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]propane-1-sulfonate has a molecular weight of 550.08 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]propane-1-sulfonate is sourced from PubChem (CID 87623218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).