4,5,7-tribromo-2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole

C13H15Br3N4 — CID 123678179

IUPAC4,5,7-tribromo-2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole
SMILESCc1c(Br)c(Br)c2nc(N3CCCNCC3)[nH]c2c1Br
InChIInChI=1S/C13H15Br3N4/c1-7-8(14)10(16)12-11(9(7)15)18-13(19-12)20-5-2-3-17-4-6-20/h17H,2-6H2,1H3,(H,18,19)
InChIKeyIRHZPQSYRHVLTQ-UHFFFAOYSA-N
MW467.00 g/mol
LogP3.96
Rot. Bonds1

About 4,5,7-tribromo-2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole

4,5,7-tribromo-2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole (PubChem CID 123678179) has the molecular formula C13H15Br3N4 and a molecular weight of 467.00 g/mol. Its IUPAC name is 4,5,7-tribromo-2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole.

Molecular Properties

Compound Name4,5,7-tribromo-2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole
PubChem CID123678179
Molecular FormulaC13H15Br3N4
Molecular Weight467.00 g/mol
Exact Mass463.88
IUPAC Name4,5,7-tribromo-2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole
SMILESCc1c(Br)c(Br)c2nc(N3CCCNCC3)[nH]c2c1Br
InChIInChI=1S/C13H15Br3N4/c1-7-8(14)10(16)12-11(9(7)15)18-13(19-12)20-5-2-3-17-4-6-20/h17H,2-6H2,1H3,(H,18,19)
InChIKeyIRHZPQSYRHVLTQ-UHFFFAOYSA-N
XLogP3.96
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.00
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4,5,6,7-tetrabromo-2-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 52935747
2-(1,4-diazepan-1-yl)-4-propan-2-yl-1H-benzimidazole
CID 84637470
2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole
CID 71022581
4,6,7-tribromo-1,5-dimethyl-2-piperazin-1-ylbenzimidazole
CID 123673392
2-(1,4-diazepan-1-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 63556237
2-(1,4-diazepan-1-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 93204069
2-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridine
CID 71637411
1-(2,6-diethyl-5-methylpyrimidin-4-yl)-1,4-diazepane
CID 94075421
1-(5-bromo-2-methylphenyl)-1,4-diazepane
CID 64943208
1-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepane
CID 121204773
2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82057606
6-bromo-2-piperazin-1-yl-1H-benzimidazole
CID 82563523

Frequently Asked Questions

What is the IUPAC name of 4,5,7-tribromo-2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole?
The IUPAC name of 4,5,7-tribromo-2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole (CID 123678179) is 4,5,7-tribromo-2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole.
What is the SMILES notation for 4,5,7-tribromo-2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole?
The canonical SMILES for 4,5,7-tribromo-2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole is Cc1c(Br)c(Br)c2nc(N3CCCNCC3)[nH]c2c1Br.
What is the InChIKey of 4,5,7-tribromo-2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole?
The InChIKey is IRHZPQSYRHVLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br3N4/c1-7-8(14)10(16)12-11(9(7)15)18-13(19-12)20-5-2-3-17-4-6-20/h17H,2-6H2,1H3,(H,18,19).
What are the key properties of 4,5,7-tribromo-2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole?
4,5,7-tribromo-2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole has a molecular weight of 467.00 g/mol, XLogP of 3.96, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7-tribromo-2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole is sourced from PubChem (CID 123678179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).