4-benzo[b][1,4]benzoxazepin-6-yl-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide

C26H26N4O3 — CID 42875915

About 4-benzo[b][1,4]benzoxazepin-6-yl-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide

4-benzo[b][1,4]benzoxazepin-6-yl-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide (PubChem CID 42875915) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-benzo[b][1,4]benzoxazepin-6-yl-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: 4-benzo[b][1,4]benzoxazepin-6-yl-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
• PubChem CID: 42875915
• Molecular Formula: C26H26N4O3
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.20
• IUPAC Name: 4-benzo[b][1,4]benzoxazepin-6-yl-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
• SMILES: COc1ccccc1NC(=O)N1CCCN(C2=Nc3ccccc3Oc3ccccc32)CC1
• InChI: InChI=1S/C26H26N4O3/c1-32-23-13-6-3-10-20(23)28-26(31)30-16-8-15-29(17-18-30)25-19-9-2-5-12-22(19)33-24-14-7-4-11-21(24)27-25/h2-7,9-14H,8,15-18H2,1H3,(H,28,31)
• InChIKey: CQZHLNJKROHVFG-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 66.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-benzo[b][1,4]benzoxazepin-6-yl-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide?

The IUPAC name of 4-benzo[b][1,4]benzoxazepin-6-yl-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide (CID 42875915) is 4-benzo[b][1,4]benzoxazepin-6-yl-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide.

What is the SMILES notation for 4-benzo[b][1,4]benzoxazepin-6-yl-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide?

The canonical SMILES for 4-benzo[b][1,4]benzoxazepin-6-yl-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide is COc1ccccc1NC(=O)N1CCCN(C2=Nc3ccccc3Oc3ccccc32)CC1.

What is the InChIKey of 4-benzo[b][1,4]benzoxazepin-6-yl-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide?

The InChIKey is CQZHLNJKROHVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-32-23-13-6-3-10-20(23)28-26(31)30-16-8-15-29(17-18-30)25-19-9-2-5-12-22(19)33-24-14-7-4-11-21(24)27-25/h2-7,9-14H,8,15-18H2,1H3,(H,28,31).

What are the key properties of 4-benzo[b][1,4]benzoxazepin-6-yl-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide?

4-benzo[b][1,4]benzoxazepin-6-yl-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzo[b][1,4]benzoxazepin-6-yl-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42875915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).