2-azido-6,7-dimethoxy-4-(4-methoxyphenyl)-1-methylbenzo[f]benzimidazole

C21H19N5O3 — CID 102314420

IUPAC2-azido-6,7-dimethoxy-4-(4-methoxyphenyl)-1-methylbenzo[f]benzimidazole
SMILESCOc1ccc(-c2c3cc(OC)c(OC)cc3cc3c2nc(N=[N+]=[N-])n3C)cc1
InChIInChI=1S/C21H19N5O3/c1-26-16-9-13-10-17(28-3)18(29-4)11-15(13)19(20(16)23-21(26)24-25-22)12-5-7-14(27-2)8-6-12/h5-11H,1-4H3
InChIKeyWWJGMDVGWXKXDJ-UHFFFAOYSA-N
MW389.42 g/mol
LogP5.36
Rot. Bonds5

About 2-azido-6,7-dimethoxy-4-(4-methoxyphenyl)-1-methylbenzo[f]benzimidazole

2-azido-6,7-dimethoxy-4-(4-methoxyphenyl)-1-methylbenzo[f]benzimidazole (PubChem CID 102314420) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-azido-6,7-dimethoxy-4-(4-methoxyphenyl)-1-methylbenzo[f]benzimidazole.

Molecular Properties

Compound Name2-azido-6,7-dimethoxy-4-(4-methoxyphenyl)-1-methylbenzo[f]benzimidazole
PubChem CID102314420
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name2-azido-6,7-dimethoxy-4-(4-methoxyphenyl)-1-methylbenzo[f]benzimidazole
SMILESCOc1ccc(-c2c3cc(OC)c(OC)cc3cc3c2nc(N=[N+]=[N-])n3C)cc1
InChIInChI=1S/C21H19N5O3/c1-26-16-9-13-10-17(28-3)18(29-4)11-15(13)19(20(16)23-21(26)24-25-22)12-5-7-14(27-2)8-6-12/h5-11H,1-4H3
InChIKeyWWJGMDVGWXKXDJ-UHFFFAOYSA-N
XLogP5.36
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-9-(4-methoxyphenyl)-3-methylbenzo[f]benzimidazol-7-ol
CID 73352616
4-(3,5-dimethoxyphenyl)-6,7-dimethoxybenzo[f][2]benzofuran
CID 160984068
2,6-dimethoxy-1-(4-methoxyphenyl)naphthalene
CID 139203574
6,7-dimethoxy-1-(4-methoxyphenyl)isoquinoline
CID 50923051
6,7-dimethoxy-2,3-dimethylisoquinolin-1-one
CID 5257820
4-[(2-azido-6-methoxyquinolin-3-yl)methyl]-1-ethyl-6,7-dimethoxyisoquinoline
CID 150297354
1-(4-chlorophenyl)-6,7-dimethoxy-2-(4-methoxyphenyl)isoquinolin-3-one
CID 134912702
5-azido-3-(2,5-dimethoxyphenyl)-1H-pyrazole
CID 136926401
6,7-dimethoxy-4-(4-methoxyphenyl)-2-methylisoquinolin-1-one
CID 11782327
2-[5-methoxy-3-(4-methoxyphenyl)-6-methyl-1H-indol-2-yl]-1,3,4-oxadiazole
CID 143448212
6,7-dimethoxy-2-(4-methoxyphenyl)-1-phenylisoquinolin-3-one
CID 134913131
N-(3-azido-5-methyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine
CID 4157322

Frequently Asked Questions

What is the IUPAC name of 2-azido-6,7-dimethoxy-4-(4-methoxyphenyl)-1-methylbenzo[f]benzimidazole?
The IUPAC name of 2-azido-6,7-dimethoxy-4-(4-methoxyphenyl)-1-methylbenzo[f]benzimidazole (CID 102314420) is 2-azido-6,7-dimethoxy-4-(4-methoxyphenyl)-1-methylbenzo[f]benzimidazole.
What is the SMILES notation for 2-azido-6,7-dimethoxy-4-(4-methoxyphenyl)-1-methylbenzo[f]benzimidazole?
The canonical SMILES for 2-azido-6,7-dimethoxy-4-(4-methoxyphenyl)-1-methylbenzo[f]benzimidazole is COc1ccc(-c2c3cc(OC)c(OC)cc3cc3c2nc(N=[N+]=[N-])n3C)cc1.
What is the InChIKey of 2-azido-6,7-dimethoxy-4-(4-methoxyphenyl)-1-methylbenzo[f]benzimidazole?
The InChIKey is WWJGMDVGWXKXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-26-16-9-13-10-17(28-3)18(29-4)11-15(13)19(20(16)23-21(26)24-25-22)12-5-7-14(27-2)8-6-12/h5-11H,1-4H3.
What are the key properties of 2-azido-6,7-dimethoxy-4-(4-methoxyphenyl)-1-methylbenzo[f]benzimidazole?
2-azido-6,7-dimethoxy-4-(4-methoxyphenyl)-1-methylbenzo[f]benzimidazole has a molecular weight of 389.42 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-6,7-dimethoxy-4-(4-methoxyphenyl)-1-methylbenzo[f]benzimidazole is sourced from PubChem (CID 102314420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).