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

C23H29N3O4 — CID 42801782

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

1-(3-methoxyphenyl)-3-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]urea (PubChem CID 42801782) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]urea.

Molecular Properties

• Compound Name: 1-(3-methoxyphenyl)-3-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
• PubChem CID: 42801782
• Molecular Formula: C23H29N3O4
• Molecular Weight: 411.50 g/mol
• Exact Mass: 411.22
• IUPAC Name: 1-(3-methoxyphenyl)-3-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
• SMILES: COc1cccc(NC(=O)Nc2ccc3c(c2)CN(CCC(C)C)C(=O)C(C)O3)c1
• InChI: InChI=1S/C23H29N3O4/c1-15(2)10-11-26-14-17-12-19(8-9-21(17)30-16(3)22(26)27)25-23(28)24-18-6-5-7-20(13-18)29-4/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H2,24,25,28)
• InChIKey: PWEHUPLRJQJQKS-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.50
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-(3-methoxyphenyl)-3-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]urea (CID 42801782) is 1-(3-methoxyphenyl)-3-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]urea.

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

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

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

The InChIKey is PWEHUPLRJQJQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-15(2)10-11-26-14-17-12-19(8-9-21(17)30-16(3)22(26)27)25-23(28)24-18-6-5-7-20(13-18)29-4/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H2,24,25,28).

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

1-(3-methoxyphenyl)-3-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]urea has a molecular weight of 411.50 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxyphenyl)-3-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]urea is sourced from PubChem (CID 42801782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).