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

C25H18ClN3O4 — CID 40947497

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

3-(2-chlorophenyl)-5-methyl-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide (PubChem CID 40947497) has the molecular formula C25H18ClN3O4 and a molecular weight of 459.89 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methyl-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-5-methyl-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide
• PubChem CID: 40947497
• Molecular Formula: C25H18ClN3O4
• Molecular Weight: 459.89 g/mol
• Exact Mass: 459.10
• IUPAC Name: 3-(2-chlorophenyl)-5-methyl-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide
• SMILES: Cc1ccc2c(c1)NC(=O)c1cc(NC(=O)c3c(-c4ccccc4Cl)noc3C)ccc1O2
• InChI: InChI=1S/C25H18ClN3O4/c1-13-7-9-21-19(11-13)28-24(30)17-12-15(8-10-20(17)32-21)27-25(31)22-14(2)33-29-23(22)16-5-3-4-6-18(16)26/h3-12H,1-2H3,(H,27,31)(H,28,30)
• InChIKey: XRCRTGXDGMXIBL-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 93.46 Ų
• H-Bond Donors: 2
• 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	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide (CID 40947497) is 3-(2-chlorophenyl)-5-methyl-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide.

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

The canonical SMILES for 3-(2-chlorophenyl)-5-methyl-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide is Cc1ccc2c(c1)NC(=O)c1cc(NC(=O)c3c(-c4ccccc4Cl)noc3C)ccc1O2.

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

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

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

3-(2-chlorophenyl)-5-methyl-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide has a molecular weight of 459.89 g/mol, XLogP of 6.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-5-methyl-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 40947497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).