1-(11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-(2-methoxyphenyl)urea

C21H24N4O4 — CID 78454195

About 1-(11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-(2-methoxyphenyl)urea

1-(11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-(2-methoxyphenyl)urea (PubChem CID 78454195) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-(11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-(2-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-(11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-(2-methoxyphenyl)urea
• PubChem CID: 78454195
• Molecular Formula: C21H24N4O4
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.18
• IUPAC Name: 1-(11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-(2-methoxyphenyl)urea
• SMILES: COc1ccccc1NC(=O)Nc1ccc2n(c1=O)CC1CC2CN(C(C)=O)C1
• InChI: InChI=1S/C21H24N4O4/c1-13(26)24-10-14-9-15(12-24)18-8-7-17(20(27)25(18)11-14)23-21(28)22-16-5-3-4-6-19(16)29-2/h3-8,14-15H,9-12H2,1-2H3,(H2,22,23,28)
• InChIKey: PXPHVKBZSHRQGD-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.45
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-(2-methoxyphenyl)urea?

The IUPAC name of 1-(11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-(2-methoxyphenyl)urea (CID 78454195) is 1-(11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-(2-methoxyphenyl)urea.

What is the SMILES notation for 1-(11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-(2-methoxyphenyl)urea?

The canonical SMILES for 1-(11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)Nc1ccc2n(c1=O)CC1CC2CN(C(C)=O)C1.

What is the InChIKey of 1-(11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-(2-methoxyphenyl)urea?

The InChIKey is PXPHVKBZSHRQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-13(26)24-10-14-9-15(12-24)18-8-7-17(20(27)25(18)11-14)23-21(28)22-16-5-3-4-6-19(16)29-2/h3-8,14-15H,9-12H2,1-2H3,(H2,22,23,28).

What are the key properties of 1-(11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-(2-methoxyphenyl)urea?

1-(11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-(2-methoxyphenyl)urea has a molecular weight of 396.45 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 78454195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).