1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-ethoxyphenyl)ethanone

C29H34BrN3O2 — CID 133074121

About 1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-ethoxyphenyl)ethanone

1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-ethoxyphenyl)ethanone (PubChem CID 133074121) has the molecular formula C29H34BrN3O2 and a molecular weight of 536.51 g/mol. Its IUPAC name is 1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-ethoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-ethoxyphenyl)ethanone
• PubChem CID: 133074121
• Molecular Formula: C29H34BrN3O2
• Molecular Weight: 536.51 g/mol
• Exact Mass: 535.18
• IUPAC Name: 1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-ethoxyphenyl)ethanone
• SMILES: CCOc1ccc(CC(=O)N2CCN(Cc3ccccc3)CCCNc3ccc(Br)cc3C2)cc1
• InChI: InChI=1S/C29H34BrN3O2/c1-2-35-27-12-9-23(10-13-27)19-29(34)33-18-17-32(21-24-7-4-3-5-8-24)16-6-15-31-28-14-11-26(30)20-25(28)22-33/h3-5,7-14,20,31H,2,6,15-19,21-22H2,1H3
• InChIKey: CWAKFAKOBCFRGO-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.51
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-ethoxyphenyl)ethanone?

The IUPAC name of 1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-ethoxyphenyl)ethanone (CID 133074121) is 1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-ethoxyphenyl)ethanone.

What is the SMILES notation for 1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-ethoxyphenyl)ethanone?

The canonical SMILES for 1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-ethoxyphenyl)ethanone is CCOc1ccc(CC(=O)N2CCN(Cc3ccccc3)CCCNc3ccc(Br)cc3C2)cc1.

What is the InChIKey of 1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-ethoxyphenyl)ethanone?

The InChIKey is CWAKFAKOBCFRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrN3O2/c1-2-35-27-12-9-23(10-13-27)19-29(34)33-18-17-32(21-24-7-4-3-5-8-24)16-6-15-31-28-14-11-26(30)20-25(28)22-33/h3-5,7-14,20,31H,2,6,15-19,21-22H2,1H3.

What are the key properties of 1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-ethoxyphenyl)ethanone?

1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-ethoxyphenyl)ethanone has a molecular weight of 536.51 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-ethoxyphenyl)ethanone is sourced from PubChem (CID 133074121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).