1-benzyl-3-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea

C26H27N3O4 — CID 42801795

About 1-benzyl-3-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea

1-benzyl-3-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea (PubChem CID 42801795) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-benzyl-3-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
• PubChem CID: 42801795
• Molecular Formula: C26H27N3O4
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.20
• IUPAC Name: 1-benzyl-3-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
• SMILES: COc1ccccc1CN1Cc2cc(NC(=O)NCc3ccccc3)ccc2OC(C)C1=O
• InChI: InChI=1S/C26H27N3O4/c1-18-25(30)29(16-20-10-6-7-11-23(20)32-2)17-21-14-22(12-13-24(21)33-18)28-26(31)27-15-19-8-4-3-5-9-19/h3-14,18H,15-17H2,1-2H3,(H2,27,28,31)
• InChIKey: SAOMXTWOPFRIDC-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea?

The IUPAC name of 1-benzyl-3-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea (CID 42801795) is 1-benzyl-3-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea.

What is the SMILES notation for 1-benzyl-3-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea?

The canonical SMILES for 1-benzyl-3-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea is COc1ccccc1CN1Cc2cc(NC(=O)NCc3ccccc3)ccc2OC(C)C1=O.

What is the InChIKey of 1-benzyl-3-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea?

The InChIKey is SAOMXTWOPFRIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-18-25(30)29(16-20-10-6-7-11-23(20)32-2)17-21-14-22(12-13-24(21)33-18)28-26(31)27-15-19-8-4-3-5-9-19/h3-14,18H,15-17H2,1-2H3,(H2,27,28,31).

What are the key properties of 1-benzyl-3-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea?

1-benzyl-3-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea has a molecular weight of 445.52 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea is sourced from PubChem (CID 42801795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).