2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate

C26H32ClN3O6S — CID 87624656

About 2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate

2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate (PubChem CID 87624656) 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-(2,2-dimethylpropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate
• PubChem CID: 87624656
• 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-(2,2-dimethylpropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate
• SMILES: COc1cccc([C@@H]2O[C@@H](CCOS(C)(=O)=O)c3nnc(CC(C)(C)C)n3-c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C26H32ClN3O6S/c1-26(2,3)15-22-28-29-25-21(12-13-35-37(6,31)32)36-23(17-8-7-9-20(33-4)24(17)34-5)18-14-16(27)10-11-19(18)30(22)25/h7-11,14,21,23H,12-13,15H2,1-6H3/t21-,23-/m0/s1
• InChIKey: NXJCWGLQFBXCDW-GMAHTHKFSA-N
• XLogP: 5.05
• TPSA: 101.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.08
LogP ≤ 5	5.05
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-(2,2-dimethylpropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate?

The IUPAC name of 2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate (CID 87624656) is 2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate.

What is the SMILES notation for 2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate?

The canonical SMILES for 2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate is COc1cccc([C@@H]2O[C@@H](CCOS(C)(=O)=O)c3nnc(CC(C)(C)C)n3-c3ccc(Cl)cc32)c1OC.

What is the InChIKey of 2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate?

The InChIKey is NXJCWGLQFBXCDW-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H32ClN3O6S/c1-26(2,3)15-22-28-29-25-21(12-13-35-37(6,31)32)36-23(17-8-7-9-20(33-4)24(17)34-5)18-14-16(27)10-11-19(18)30(22)25/h7-11,14,21,23H,12-13,15H2,1-6H3/t21-,23-/m0/s1.

What are the key properties of 2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate?

2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate has a molecular weight of 550.08 g/mol, XLogP of 5.05, 8 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-(2,2-dimethylpropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 87624656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).