5-(4-chlorophenyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H19ClN2O3 — CID 78452176

About 5-(4-chlorophenyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

5-(4-chlorophenyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 78452176) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 78452176
• Molecular Formula: C22H19ClN2O3
• Molecular Weight: 394.86 g/mol
• Exact Mass: 394.11
• IUPAC Name: 5-(4-chlorophenyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(c1ccco1)N1CC2CC(C1)c1ccc(-c3ccc(Cl)cc3)c(=O)n1C2
• InChI: InChI=1S/C22H19ClN2O3/c23-17-5-3-15(4-6-17)18-7-8-19-16-10-14(12-25(19)21(18)26)11-24(13-16)22(27)20-2-1-9-28-20/h1-9,14,16H,10-13H2
• InChIKey: UEXMKPITTIFPMO-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 55.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.86
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 5-(4-chlorophenyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 78452176) is 5-(4-chlorophenyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 5-(4-chlorophenyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 5-(4-chlorophenyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1ccco1)N1CC2CC(C1)c1ccc(-c3ccc(Cl)cc3)c(=O)n1C2.

What is the InChIKey of 5-(4-chlorophenyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is UEXMKPITTIFPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c23-17-5-3-15(4-6-17)18-7-8-19-16-10-14(12-25(19)21(18)26)11-24(13-16)22(27)20-2-1-9-28-20/h1-9,14,16H,10-13H2.

What are the key properties of 5-(4-chlorophenyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

5-(4-chlorophenyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 394.86 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 78452176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).