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

C25H24ClN3O4 — CID 93121874

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

1-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea (PubChem CID 93121874) has the molecular formula C25H24ClN3O4 and a molecular weight of 465.94 g/mol. Its IUPAC name is 1-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea
• PubChem CID: 93121874
• Molecular Formula: C25H24ClN3O4
• Molecular Weight: 465.94 g/mol
• Exact Mass: 465.15
• IUPAC Name: 1-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea
• SMILES: COc1cccc(NC(=O)Nc2ccc3c(c2)CN(Cc2ccc(Cl)cc2)C(=O)[C@@H](C)O3)c1
• InChI: InChI=1S/C25H24ClN3O4/c1-16-24(30)29(14-17-6-8-19(26)9-7-17)15-18-12-21(10-11-23(18)33-16)28-25(31)27-20-4-3-5-22(13-20)32-2/h3-13,16H,14-15H2,1-2H3,(H2,27,28,31)/t16-/m1/s1
• InChIKey: MBWOSFQDEGNUTO-MRXNPFEDSA-N
• XLogP: 5.30
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.94
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea (CID 93121874) is 1-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea.

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

The canonical SMILES for 1-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2ccc3c(c2)CN(Cc2ccc(Cl)cc2)C(=O)[C@@H](C)O3)c1.

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

The InChIKey is MBWOSFQDEGNUTO-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H24ClN3O4/c1-16-24(30)29(14-17-6-8-19(26)9-7-17)15-18-12-21(10-11-23(18)33-16)28-25(31)27-20-4-3-5-22(13-20)32-2/h3-13,16H,14-15H2,1-2H3,(H2,27,28,31)/t16-/m1/s1.

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

1-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 465.94 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 93121874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).