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

C28H33BrN4O — CID 110066546

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

(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[4-(dimethylamino)phenyl]methanone (PubChem CID 110066546) has the molecular formula C28H33BrN4O and a molecular weight of 521.50 g/mol. Its IUPAC name is (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[4-(dimethylamino)phenyl]methanone.

Molecular Properties

• Compound Name: (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[4-(dimethylamino)phenyl]methanone
• PubChem CID: 110066546
• Molecular Formula: C28H33BrN4O
• Molecular Weight: 521.50 g/mol
• Exact Mass: 520.18
• IUPAC Name: (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[4-(dimethylamino)phenyl]methanone
• SMILES: CN(C)c1ccc(C(=O)N2CCN(Cc3ccccc3)CCCNc3ccc(Br)cc3C2)cc1
• InChI: InChI=1S/C28H33BrN4O/c1-31(2)26-12-9-23(10-13-26)28(34)33-18-17-32(20-22-7-4-3-5-8-22)16-6-15-30-27-14-11-25(29)19-24(27)21-33/h3-5,7-14,19,30H,6,15-18,20-21H2,1-2H3
• InChIKey: IJLCNOIBGJFEDF-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 38.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.50
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[4-(dimethylamino)phenyl]methanone (CID 110066546) is (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[4-(dimethylamino)phenyl]methanone.

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

The canonical SMILES for (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[4-(dimethylamino)phenyl]methanone is CN(C)c1ccc(C(=O)N2CCN(Cc3ccccc3)CCCNc3ccc(Br)cc3C2)cc1.

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

The InChIKey is IJLCNOIBGJFEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrN4O/c1-31(2)26-12-9-23(10-13-26)28(34)33-18-17-32(20-22-7-4-3-5-8-22)16-6-15-30-27-14-11-25(29)19-24(27)21-33/h3-5,7-14,19,30H,6,15-18,20-21H2,1-2H3.

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

(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[4-(dimethylamino)phenyl]methanone has a molecular weight of 521.50 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[4-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 110066546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).