2-[8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate

C23H24ClNO6S — CID 76603203

About 2-[8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate

2-[8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate (PubChem CID 76603203) has the molecular formula C23H24ClNO6S and a molecular weight of 477.97 g/mol. Its IUPAC name is 2-[8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate
• PubChem CID: 76603203
• Molecular Formula: C23H24ClNO6S
• Molecular Weight: 477.97 g/mol
• Exact Mass: 477.10
• IUPAC Name: 2-[8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate
• SMILES: COc1cccc(C2OC(CCOS(C)(=O)=O)c3cccn3-c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C23H24ClNO6S/c1-28-21-8-4-6-16(23(21)29-2)22-17-14-15(24)9-10-18(17)25-12-5-7-19(25)20(31-22)11-13-30-32(3,26)27/h4-10,12,14,20,22H,11,13H2,1-3H3
• InChIKey: YCXHLUVGHMYMSV-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 75.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.97
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate?

The IUPAC name of 2-[8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate (CID 76603203) is 2-[8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate.

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

The canonical SMILES for 2-[8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate is COc1cccc(C2OC(CCOS(C)(=O)=O)c3cccn3-c3ccc(Cl)cc32)c1OC.

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

The InChIKey is YCXHLUVGHMYMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO6S/c1-28-21-8-4-6-16(23(21)29-2)22-17-14-15(24)9-10-18(17)25-12-5-7-19(25)20(31-22)11-13-30-32(3,26)27/h4-10,12,14,20,22H,11,13H2,1-3H3.

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

2-[8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate has a molecular weight of 477.97 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 76603203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).