11-benzyl-5-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one

C23H23ClN4O — CID 166161653

About 11-benzyl-5-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one

11-benzyl-5-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (PubChem CID 166161653) has the molecular formula C23H23ClN4O and a molecular weight of 406.92 g/mol. Its IUPAC name is 11-benzyl-5-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one.

Molecular Properties

• Compound Name: 11-benzyl-5-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
• PubChem CID: 166161653
• Molecular Formula: C23H23ClN4O
• Molecular Weight: 406.92 g/mol
• Exact Mass: 406.16
• IUPAC Name: 11-benzyl-5-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
• SMILES: O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1cccc(Cl)c1
• InChI: InChI=1S/C23H23ClN4O/c24-19-8-4-7-18(13-19)15-27-11-12-28-21-9-10-26(14-17-5-2-1-3-6-17)16-20(21)22(29)25-23(27)28/h1-8,13H,9-12,14-16H2
• InChIKey: NDASAIKCDQSOAH-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 41.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.92
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-5-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?

The IUPAC name of 11-benzyl-5-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (CID 166161653) is 11-benzyl-5-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one.

What is the SMILES notation for 11-benzyl-5-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?

The canonical SMILES for 11-benzyl-5-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one is O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1cccc(Cl)c1.

What is the InChIKey of 11-benzyl-5-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?

The InChIKey is NDASAIKCDQSOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O/c24-19-8-4-7-18(13-19)15-27-11-12-28-21-9-10-26(14-17-5-2-1-3-6-17)16-20(21)22(29)25-23(27)28/h1-8,13H,9-12,14-16H2.

What are the key properties of 11-benzyl-5-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?

11-benzyl-5-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one has a molecular weight of 406.92 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-benzyl-5-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one is sourced from PubChem (CID 166161653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).