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

C24H27ClN2O2 — CID 73133778

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

5-(4-chlorophenyl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 73133778) has the molecular formula C24H27ClN2O2 and a molecular weight of 410.95 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 73133778
• Molecular Formula: C24H27ClN2O2
• Molecular Weight: 410.95 g/mol
• Exact Mass: 410.18
• IUPAC Name: 5-(4-chlorophenyl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(C1CCCCC1)N1CC2CC(C1)c1ccc(-c3ccc(Cl)cc3)c(=O)n1C2
• InChI: InChI=1S/C24H27ClN2O2/c25-20-8-6-17(7-9-20)21-10-11-22-19-12-16(14-27(22)24(21)29)13-26(15-19)23(28)18-4-2-1-3-5-18/h6-11,16,18-19H,1-5,12-15H2
• InChIKey: PFMAIDAYKZCLKO-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 42.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.95
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 5-(4-chlorophenyl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 73133778) is 5-(4-chlorophenyl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

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

The canonical SMILES for 5-(4-chlorophenyl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(C1CCCCC1)N1CC2CC(C1)c1ccc(-c3ccc(Cl)cc3)c(=O)n1C2.

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

The InChIKey is PFMAIDAYKZCLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O2/c25-20-8-6-17(7-9-20)21-10-11-22-19-12-16(14-27(22)24(21)29)13-26(15-19)23(28)18-4-2-1-3-5-18/h6-11,16,18-19H,1-5,12-15H2.

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

5-(4-chlorophenyl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 410.95 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 73133778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).