2-[[4-[(5-bromo-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1-[(4-phenylmethoxyphenyl)methyl]benzimidazole

C34H34BrFN4O — CID 10290063

IUPAC2-[[4-[(5-bromo-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1-[(4-phenylmethoxyphenyl)methyl]benzimidazole
SMILESFc1ccc(Br)cc1CN1CCCN(Cc2nc3ccccc3n2Cc2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C34H34BrFN4O/c35-29-13-16-31(36)28(21-29)23-38-17-6-18-39(20-19-38)24-34-37-32-9-4-5-10-33(32)40(34)22-26-11-14-30(15-12-26)41-25-27-7-2-1-3-8-27/h1-5,7-16,21H,6,17-20,22-25H2
InChIKeyRJJFZPYNUIQZTK-UHFFFAOYSA-N
MW613.58 g/mol
LogP7.27
Rot. Bonds9

About 2-[[4-[(5-bromo-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1-[(4-phenylmethoxyphenyl)methyl]benzimidazole

2-[[4-[(5-bromo-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1-[(4-phenylmethoxyphenyl)methyl]benzimidazole (PubChem CID 10290063) has the molecular formula C34H34BrFN4O and a molecular weight of 613.58 g/mol. Its IUPAC name is 2-[[4-[(5-bromo-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1-[(4-phenylmethoxyphenyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-[[4-[(5-bromo-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1-[(4-phenylmethoxyphenyl)methyl]benzimidazole
PubChem CID10290063
Molecular FormulaC34H34BrFN4O
Molecular Weight613.58 g/mol
Exact Mass612.19
IUPAC Name2-[[4-[(5-bromo-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1-[(4-phenylmethoxyphenyl)methyl]benzimidazole
SMILESFc1ccc(Br)cc1CN1CCCN(Cc2nc3ccccc3n2Cc2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C34H34BrFN4O/c35-29-13-16-31(36)28(21-29)23-38-17-6-18-39(20-19-38)24-34-37-32-9-4-5-10-33(32)40(34)22-26-11-14-30(15-12-26)41-25-27-7-2-1-3-8-27/h1-5,7-16,21H,6,17-20,22-25H2
InChIKeyRJJFZPYNUIQZTK-UHFFFAOYSA-N
XLogP7.27
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.58
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,4-dimethylphenyl)methyl]-2-[[4-[(2-fluoro-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzimidazole
CID 10238976
1-[(4-bromophenyl)methyl]-2-[(4-chlorophenoxy)methyl]benzimidazole
CID 16997072
1-benzyl-2-(piperidin-1-ylmethyl)benzimidazole
CID 2986295
2-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]-1-[(4-bromophenyl)methyl]benzimidazole
CID 10311719
2-[[4-[(2-fluoro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1-[(2-methoxyphenyl)methyl]benzimidazole
CID 10151959
1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;hydroiodide
CID 134350366
1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 6480590
1-benzyl-2-(phenoxymethyl)benzimidazole
CID 712249
1-benzyl-2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]benzimidazole
CID 58780374
1-[(3-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;trihydrochloride
CID 90665116
1-benzyl-2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]benzimidazole
CID 139721542
4-[(1-benzylbenzimidazol-2-yl)methyl]piperazine-1-carbaldehyde
CID 90040131

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5-bromo-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1-[(4-phenylmethoxyphenyl)methyl]benzimidazole?
The IUPAC name of 2-[[4-[(5-bromo-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1-[(4-phenylmethoxyphenyl)methyl]benzimidazole (CID 10290063) is 2-[[4-[(5-bromo-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1-[(4-phenylmethoxyphenyl)methyl]benzimidazole.
What is the SMILES notation for 2-[[4-[(5-bromo-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1-[(4-phenylmethoxyphenyl)methyl]benzimidazole?
The canonical SMILES for 2-[[4-[(5-bromo-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1-[(4-phenylmethoxyphenyl)methyl]benzimidazole is Fc1ccc(Br)cc1CN1CCCN(Cc2nc3ccccc3n2Cc2ccc(OCc3ccccc3)cc2)CC1.
What is the InChIKey of 2-[[4-[(5-bromo-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1-[(4-phenylmethoxyphenyl)methyl]benzimidazole?
The InChIKey is RJJFZPYNUIQZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34BrFN4O/c35-29-13-16-31(36)28(21-29)23-38-17-6-18-39(20-19-38)24-34-37-32-9-4-5-10-33(32)40(34)22-26-11-14-30(15-12-26)41-25-27-7-2-1-3-8-27/h1-5,7-16,21H,6,17-20,22-25H2.
What are the key properties of 2-[[4-[(5-bromo-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1-[(4-phenylmethoxyphenyl)methyl]benzimidazole?
2-[[4-[(5-bromo-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1-[(4-phenylmethoxyphenyl)methyl]benzimidazole has a molecular weight of 613.58 g/mol, XLogP of 7.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(5-bromo-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1-[(4-phenylmethoxyphenyl)methyl]benzimidazole is sourced from PubChem (CID 10290063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).