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

C27H29N3O5 — CID 42801793

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

1-[2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea (PubChem CID 42801793) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-[2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea
• PubChem CID: 42801793
• Molecular Formula: C27H29N3O5
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.21
• IUPAC Name: 1-[2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea
• SMILES: CCC1Oc2ccc(NC(=O)Nc3cccc(OC)c3)cc2CN(Cc2ccc(OC)cc2)C1=O
• InChI: InChI=1S/C27H29N3O5/c1-4-24-26(31)30(16-18-8-11-22(33-2)12-9-18)17-19-14-21(10-13-25(19)35-24)29-27(32)28-20-6-5-7-23(15-20)34-3/h5-15,24H,4,16-17H2,1-3H3,(H2,28,29,32)
• InChIKey: BNRNMTIIHJGOIL-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea (CID 42801793) is 1-[2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea.

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

The canonical SMILES for 1-[2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea is CCC1Oc2ccc(NC(=O)Nc3cccc(OC)c3)cc2CN(Cc2ccc(OC)cc2)C1=O.

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

The InChIKey is BNRNMTIIHJGOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-4-24-26(31)30(16-18-8-11-22(33-2)12-9-18)17-19-14-21(10-13-25(19)35-24)29-27(32)28-20-6-5-7-23(15-20)34-3/h5-15,24H,4,16-17H2,1-3H3,(H2,28,29,32).

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

1-[2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 475.55 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 42801793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).