4-[2-[2-(dimethylamino)ethyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide

C28H29FN6O2 — CID 177185109

IUPAC4-[2-[2-(dimethylamino)ethyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc3c(c2)nc(CCN(C)C)n3-c2ccc3c(c2)n(C)c(=O)n3C)cc1F
InChIInChI=1S/C28H29FN6O2/c1-30-27(36)20-9-6-17(14-21(20)29)18-7-10-23-22(15-18)31-26(12-13-32(2)3)35(23)19-8-11-24-25(16-19)34(5)28(37)33(24)4/h6-11,14-16H,12-13H2,1-5H3,(H,30,36)
InChIKeyQOKHMLBPUXTSQH-UHFFFAOYSA-N
MW500.58 g/mol
LogP3.49
Rot. Bonds6

About 4-[2-[2-(dimethylamino)ethyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide

4-[2-[2-(dimethylamino)ethyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide (PubChem CID 177185109) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is 4-[2-[2-(dimethylamino)ethyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[2-[2-(dimethylamino)ethyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide
PubChem CID177185109
Molecular FormulaC28H29FN6O2
Molecular Weight500.58 g/mol
Exact Mass500.23
IUPAC Name4-[2-[2-(dimethylamino)ethyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc3c(c2)nc(CCN(C)C)n3-c2ccc3c(c2)n(C)c(=O)n3C)cc1F
InChIInChI=1S/C28H29FN6O2/c1-30-27(36)20-9-6-17(14-21(20)29)18-7-10-23-22(15-18)31-26(12-13-32(2)3)35(23)19-8-11-24-25(16-19)34(5)28(37)33(24)4/h6-11,14-16H,12-13H2,1-5H3,(H,30,36)
InChIKeyQOKHMLBPUXTSQH-UHFFFAOYSA-N
XLogP3.49
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(dimethylamino)ethyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[2-[2-(dimethylamino)ethyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide (CID 177185109) is 4-[2-[2-(dimethylamino)ethyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[2-[2-(dimethylamino)ethyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[2-[2-(dimethylamino)ethyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc3c(c2)nc(CCN(C)C)n3-c2ccc3c(c2)n(C)c(=O)n3C)cc1F.
What is the InChIKey of 4-[2-[2-(dimethylamino)ethyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide?
The InChIKey is QOKHMLBPUXTSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O2/c1-30-27(36)20-9-6-17(14-21(20)29)18-7-10-23-22(15-18)31-26(12-13-32(2)3)35(23)19-8-11-24-25(16-19)34(5)28(37)33(24)4/h6-11,14-16H,12-13H2,1-5H3,(H,30,36).
What are the key properties of 4-[2-[2-(dimethylamino)ethyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide?
4-[2-[2-(dimethylamino)ethyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 500.58 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(dimethylamino)ethyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 177185109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).