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

C25H23ClN4O3 — CID 78452013

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

1-(11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-(4-chlorophenyl)urea (PubChem CID 78452013) has the molecular formula C25H23ClN4O3 and a molecular weight of 462.94 g/mol. Its IUPAC name is 1-(11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-(4-chlorophenyl)urea.

Molecular Properties

• Compound Name: 1-(11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-(4-chlorophenyl)urea
• PubChem CID: 78452013
• Molecular Formula: C25H23ClN4O3
• Molecular Weight: 462.94 g/mol
• Exact Mass: 462.15
• IUPAC Name: 1-(11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-(4-chlorophenyl)urea
• SMILES: O=C(Nc1ccc(Cl)cc1)Nc1ccc2n(c1=O)CC1CC2CN(C(=O)c2ccccc2)C1
• InChI: InChI=1S/C25H23ClN4O3/c26-19-6-8-20(9-7-19)27-25(33)28-21-10-11-22-18-12-16(14-30(22)24(21)32)13-29(15-18)23(31)17-4-2-1-3-5-17/h1-11,16,18H,12-15H2,(H2,27,28,33)
• InChIKey: WAEVFDGPSVELQZ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.94
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-(11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-(4-chlorophenyl)urea (CID 78452013) is 1-(11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-(4-chlorophenyl)urea.

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

The canonical SMILES for 1-(11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-(4-chlorophenyl)urea is O=C(Nc1ccc(Cl)cc1)Nc1ccc2n(c1=O)CC1CC2CN(C(=O)c2ccccc2)C1.

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

The InChIKey is WAEVFDGPSVELQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3/c26-19-6-8-20(9-7-19)27-25(33)28-21-10-11-22-18-12-16(14-30(22)24(21)32)13-29(15-18)23(31)17-4-2-1-3-5-17/h1-11,16,18H,12-15H2,(H2,27,28,33).

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

1-(11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-(4-chlorophenyl)urea has a molecular weight of 462.94 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-(4-chlorophenyl)urea is sourced from PubChem (CID 78452013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).