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

C29H33N3O5 — CID 93124661

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

1-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 93124661) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is 1-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

• Compound Name: 1-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea
• PubChem CID: 93124661
• Molecular Formula: C29H33N3O5
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.24
• IUPAC Name: 1-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea
• SMILES: COc1ccc(CN2Cc3cc(NC(=O)Nc4ccc(C(C)C)cc4)ccc3O[C@H](C)C2=O)c(OC)c1
• InChI: InChI=1S/C29H33N3O5/c1-18(2)20-6-9-23(10-7-20)30-29(34)31-24-11-13-26-22(14-24)17-32(28(33)19(3)37-26)16-21-8-12-25(35-4)15-27(21)36-5/h6-15,18-19H,16-17H2,1-5H3,(H2,30,31,34)/t19-/m1/s1
• InChIKey: UBTGIIDRDYLSQL-LJQANCHMSA-N
• XLogP: 5.78
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea (CID 93124661) is 1-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea.

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

The canonical SMILES for 1-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea is COc1ccc(CN2Cc3cc(NC(=O)Nc4ccc(C(C)C)cc4)ccc3O[C@H](C)C2=O)c(OC)c1.

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

The InChIKey is UBTGIIDRDYLSQL-LJQANCHMSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-18(2)20-6-9-23(10-7-20)30-29(34)31-24-11-13-26-22(14-24)17-32(28(33)19(3)37-26)16-21-8-12-25(35-4)15-27(21)36-5/h6-15,18-19H,16-17H2,1-5H3,(H2,30,31,34)/t19-/m1/s1.

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

1-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 503.60 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 93124661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).