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

C28H31N3O5 — CID 42801789

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

1-[2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea (PubChem CID 42801789) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is 1-[2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea
• PubChem CID: 42801789
• Molecular Formula: C28H31N3O5
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.23
• IUPAC Name: 1-[2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea
• SMILES: CCC1Oc2ccc(NC(=O)Nc3cccc(OC)c3)cc2CN(CCc2ccccc2OC)C1=O
• InChI: InChI=1S/C28H31N3O5/c1-4-24-27(32)31(15-14-19-8-5-6-11-25(19)35-3)18-20-16-22(12-13-26(20)36-24)30-28(33)29-21-9-7-10-23(17-21)34-2/h5-13,16-17,24H,4,14-15,18H2,1-3H3,(H2,29,30,33)
• InChIKey: QKZJRVQSEDPNHC-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea (CID 42801789) is 1-[2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea.

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

The canonical SMILES for 1-[2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea is CCC1Oc2ccc(NC(=O)Nc3cccc(OC)c3)cc2CN(CCc2ccccc2OC)C1=O.

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

The InChIKey is QKZJRVQSEDPNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-4-24-27(32)31(15-14-19-8-5-6-11-25(19)35-3)18-20-16-22(12-13-26(20)36-24)30-28(33)29-21-9-7-10-23(17-21)34-2/h5-13,16-17,24H,4,14-15,18H2,1-3H3,(H2,29,30,33).

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

1-[2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 489.57 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 42801789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).