3-(2-chlorophenyl)-5-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide

C25H18ClN3O4 — CID 18571314

About 3-(2-chlorophenyl)-5-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-5-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide (PubChem CID 18571314) has the molecular formula C25H18ClN3O4 and a molecular weight of 459.89 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-5-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide
• PubChem CID: 18571314
• Molecular Formula: C25H18ClN3O4
• Molecular Weight: 459.89 g/mol
• Exact Mass: 459.10
• IUPAC Name: 3-(2-chlorophenyl)-5-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide
• SMILES: Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc2c(c1)C(=O)N(C)c1ccccc1O2
• InChI: InChI=1S/C25H18ClN3O4/c1-14-22(23(28-33-14)16-7-3-4-8-18(16)26)24(30)27-15-11-12-20-17(13-15)25(31)29(2)19-9-5-6-10-21(19)32-20/h3-13H,1-2H3,(H,27,30)
• InChIKey: WGWNJMXASIZUAU-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.89
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide (CID 18571314) is 3-(2-chlorophenyl)-5-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 3-(2-chlorophenyl)-5-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide?

The canonical SMILES for 3-(2-chlorophenyl)-5-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc2c(c1)C(=O)N(C)c1ccccc1O2.

What is the InChIKey of 3-(2-chlorophenyl)-5-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide?

The InChIKey is WGWNJMXASIZUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O4/c1-14-22(23(28-33-14)16-7-3-4-8-18(16)26)24(30)27-15-11-12-20-17(13-15)25(31)29(2)19-9-5-6-10-21(19)32-20/h3-13H,1-2H3,(H,27,30).

What are the key properties of 3-(2-chlorophenyl)-5-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide?

3-(2-chlorophenyl)-5-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide has a molecular weight of 459.89 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-5-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 18571314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).