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

C25H24N4O3 — CID 74699977

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

1-(11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-phenylurea (PubChem CID 74699977) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 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-phenylurea.

Molecular Properties

• Compound Name: 1-(11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-phenylurea
• PubChem CID: 74699977
• Molecular Formula: C25H24N4O3
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.18
• IUPAC Name: 1-(11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-phenylurea
• SMILES: O=C(Nc1ccccc1)Nc1ccc2n(c1=O)CC1CC2CN(C(=O)c2ccccc2)C1
• InChI: InChI=1S/C25H24N4O3/c30-23(18-7-3-1-4-8-18)28-14-17-13-19(16-28)22-12-11-21(24(31)29(22)15-17)27-25(32)26-20-9-5-2-6-10-20/h1-12,17,19H,13-16H2,(H2,26,27,32)
• InChIKey: DKJZPJMVXFVZKO-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	3.75
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-phenylurea?

The IUPAC name of 1-(11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-phenylurea (CID 74699977) is 1-(11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-phenylurea.

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-phenylurea?

The canonical SMILES for 1-(11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-phenylurea is O=C(Nc1ccccc1)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-phenylurea?

The InChIKey is DKJZPJMVXFVZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c30-23(18-7-3-1-4-8-18)28-14-17-13-19(16-28)22-12-11-21(24(31)29(22)15-17)27-25(32)26-20-9-5-2-6-10-20/h1-12,17,19H,13-16H2,(H2,26,27,32).

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-phenylurea?

1-(11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-phenylurea has a molecular weight of 428.49 g/mol, XLogP of 3.75, 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-phenylurea is sourced from PubChem (CID 74699977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).