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

C30H35N3O4 — CID 42801788

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

1-[2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 42801788) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is 1-[2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea
• PubChem CID: 42801788
• Molecular Formula: C30H35N3O4
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.26
• IUPAC Name: 1-[2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea
• SMILES: CCC1Oc2ccc(NC(=O)Nc3ccc(C(C)C)cc3)cc2CN(CCc2ccccc2OC)C1=O
• InChI: InChI=1S/C30H35N3O4/c1-5-26-29(34)33(17-16-22-8-6-7-9-27(22)36-4)19-23-18-25(14-15-28(23)37-26)32-30(35)31-24-12-10-21(11-13-24)20(2)3/h6-15,18,20,26H,5,16-17,19H2,1-4H3,(H2,31,32,35)
• InChIKey: TYDOSGFLPSTVOX-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(4-propan-2-ylphenyl)urea?

The IUPAC name of 1-[2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea (CID 42801788) is 1-[2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea.

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

The canonical SMILES for 1-[2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea is CCC1Oc2ccc(NC(=O)Nc3ccc(C(C)C)cc3)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-(4-propan-2-ylphenyl)urea?

The InChIKey is TYDOSGFLPSTVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-5-26-29(34)33(17-16-22-8-6-7-9-27(22)36-4)19-23-18-25(14-15-28(23)37-26)32-30(35)31-24-12-10-21(11-13-24)20(2)3/h6-15,18,20,26H,5,16-17,19H2,1-4H3,(H2,31,32,35).

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

1-[2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 501.63 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 42801788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).