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

C25H22ClFN4O3 — CID 85006819

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

1-(4-chlorophenyl)-3-[11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]urea (PubChem CID 85006819) has the molecular formula C25H22ClFN4O3 and a molecular weight of 480.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]urea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]urea
• PubChem CID: 85006819
• Molecular Formula: C25H22ClFN4O3
• Molecular Weight: 480.93 g/mol
• Exact Mass: 480.14
• IUPAC Name: 1-(4-chlorophenyl)-3-[11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]urea
• SMILES: O=C(Nc1ccc(Cl)cc1)Nc1ccc(=O)n2c1C1CC(CN(C(=O)c3ccc(F)cc3)C1)C2
• InChI: InChI=1S/C25H22ClFN4O3/c26-18-3-7-20(8-4-18)28-25(34)29-21-9-10-22(32)31-13-15-11-17(23(21)31)14-30(12-15)24(33)16-1-5-19(27)6-2-16/h1-10,15,17H,11-14H2,(H2,28,29,34)
• InChIKey: MDWAFLRYVMMLKV-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.93
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-(4-chlorophenyl)-3-[11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]urea (CID 85006819) is 1-(4-chlorophenyl)-3-[11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]urea.

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

The canonical SMILES for 1-(4-chlorophenyl)-3-[11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]urea is O=C(Nc1ccc(Cl)cc1)Nc1ccc(=O)n2c1C1CC(CN(C(=O)c3ccc(F)cc3)C1)C2.

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

The InChIKey is MDWAFLRYVMMLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O3/c26-18-3-7-20(8-4-18)28-25(34)29-21-9-10-22(32)31-13-15-11-17(23(21)31)14-30(12-15)24(33)16-1-5-19(27)6-2-16/h1-10,15,17H,11-14H2,(H2,28,29,34).

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

1-(4-chlorophenyl)-3-[11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]urea has a molecular weight of 480.93 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]urea is sourced from PubChem (CID 85006819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).