2-[(4S,6R)-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]ethyl propane-1-sulfonate

C26H32ClN3O6S — CID 87623217

About 2-[(4S,6R)-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]ethyl propane-1-sulfonate

2-[(4S,6R)-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]ethyl propane-1-sulfonate (PubChem CID 87623217) has the molecular formula C26H32ClN3O6S and a molecular weight of 550.08 g/mol. Its IUPAC name is 2-[(4S,6R)-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]ethyl propane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[(4S,6R)-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]ethyl propane-1-sulfonate
• PubChem CID: 87623217
• Molecular Formula: C26H32ClN3O6S
• Molecular Weight: 550.08 g/mol
• Exact Mass: 549.17
• IUPAC Name: 2-[(4S,6R)-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]ethyl propane-1-sulfonate
• SMILES: CCCS(=O)(=O)OCC[C@@H]1O[C@@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2-n2c(C(C)C)nnc21
• InChI: InChI=1S/C26H32ClN3O6S/c1-6-14-37(31,32)35-13-12-22-26-29-28-25(16(2)3)30(26)20-11-10-17(27)15-19(20)23(36-22)18-8-7-9-21(33-4)24(18)34-5/h7-11,15-16,22-23H,6,12-14H2,1-5H3/t22-,23-/m0/s1
• InChIKey: QOMYKWSMPJXHNY-GOTSBHOMSA-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 2-[(4S,6R)-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]ethyl propane-1-sulfonate?

The IUPAC name of 2-[(4S,6R)-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]ethyl propane-1-sulfonate (CID 87623217) is 2-[(4S,6R)-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]ethyl propane-1-sulfonate.

What is the SMILES notation for 2-[(4S,6R)-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]ethyl propane-1-sulfonate?

The canonical SMILES for 2-[(4S,6R)-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]ethyl propane-1-sulfonate is CCCS(=O)(=O)OCC[C@@H]1O[C@@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2-n2c(C(C)C)nnc21.

What is the InChIKey of 2-[(4S,6R)-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]ethyl propane-1-sulfonate?

The InChIKey is QOMYKWSMPJXHNY-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H32ClN3O6S/c1-6-14-37(31,32)35-13-12-22-26-29-28-25(16(2)3)30(26)20-11-10-17(27)15-19(20)23(36-22)18-8-7-9-21(33-4)24(18)34-5/h7-11,15-16,22-23H,6,12-14H2,1-5H3/t22-,23-/m0/s1.

What are the key properties of 2-[(4S,6R)-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]ethyl propane-1-sulfonate?

2-[(4S,6R)-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]ethyl 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 2-[(4S,6R)-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]ethyl propane-1-sulfonate is sourced from PubChem (CID 87623217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).