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

C27H29N3O5 — CID 42804277

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

1-benzyl-3-[4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea (PubChem CID 42804277) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-benzyl-3-[4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
• PubChem CID: 42804277
• Molecular Formula: C27H29N3O5
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.21
• IUPAC Name: 1-benzyl-3-[4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
• SMILES: COc1ccc(CN2Cc3cc(NC(=O)NCc4ccccc4)ccc3OC(C)C2=O)c(OC)c1
• InChI: InChI=1S/C27H29N3O5/c1-18-26(31)30(16-20-9-11-23(33-2)14-25(20)34-3)17-21-13-22(10-12-24(21)35-18)29-27(32)28-15-19-7-5-4-6-8-19/h4-14,18H,15-17H2,1-3H3,(H2,28,29,32)
• InChIKey: AGGSPPKCIIKUFS-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-3-[4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea (CID 42804277) is 1-benzyl-3-[4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea.

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

The canonical SMILES for 1-benzyl-3-[4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea is COc1ccc(CN2Cc3cc(NC(=O)NCc4ccccc4)ccc3OC(C)C2=O)c(OC)c1.

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

The InChIKey is AGGSPPKCIIKUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-18-26(31)30(16-20-9-11-23(33-2)14-25(20)34-3)17-21-13-22(10-12-24(21)35-18)29-27(32)28-15-19-7-5-4-6-8-19/h4-14,18H,15-17H2,1-3H3,(H2,28,29,32).

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

1-benzyl-3-[4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea has a molecular weight of 475.55 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea is sourced from PubChem (CID 42804277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).