3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoro-6-pyridin-4-ylbenzimidazol-1-yl]-N,N-dimethylpropanamide

C25H23FN4O3 — CID 117075411

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoro-6-pyridin-4-ylbenzimidazol-1-yl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCn1c(C2COc3ccccc3O2)nc2cc(F)c(-c3ccncc3)cc21
InChIInChI=1S/C25H23FN4O3/c1-29(2)24(31)9-12-30-20-13-17(16-7-10-27-11-8-16)18(26)14-19(20)28-25(30)23-15-32-21-5-3-4-6-22(21)33-23/h3-8,10-11,13-14,23H,9,12,15H2,1-2H3
InChIKeyVNDFLURBEXIKBV-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.23
Rot. Bonds5

About 3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoro-6-pyridin-4-ylbenzimidazol-1-yl]-N,N-dimethylpropanamide

3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoro-6-pyridin-4-ylbenzimidazol-1-yl]-N,N-dimethylpropanamide (PubChem CID 117075411) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoro-6-pyridin-4-ylbenzimidazol-1-yl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoro-6-pyridin-4-ylbenzimidazol-1-yl]-N,N-dimethylpropanamide
PubChem CID117075411
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoro-6-pyridin-4-ylbenzimidazol-1-yl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCn1c(C2COc3ccccc3O2)nc2cc(F)c(-c3ccncc3)cc21
InChIInChI=1S/C25H23FN4O3/c1-29(2)24(31)9-12-30-20-13-17(16-7-10-27-11-8-16)18(26)14-19(20)28-25(30)23-15-32-21-5-3-4-6-22(21)33-23/h3-8,10-11,13-14,23H,9,12,15H2,1-2H3
InChIKeyVNDFLURBEXIKBV-UHFFFAOYSA-N
XLogP4.23
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoro-6-pyridin-4-ylbenzimidazol-1-yl]-N,N-dimethylpropanamide?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoro-6-pyridin-4-ylbenzimidazol-1-yl]-N,N-dimethylpropanamide (CID 117075411) is 3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoro-6-pyridin-4-ylbenzimidazol-1-yl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoro-6-pyridin-4-ylbenzimidazol-1-yl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoro-6-pyridin-4-ylbenzimidazol-1-yl]-N,N-dimethylpropanamide is CN(C)C(=O)CCn1c(C2COc3ccccc3O2)nc2cc(F)c(-c3ccncc3)cc21.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoro-6-pyridin-4-ylbenzimidazol-1-yl]-N,N-dimethylpropanamide?
The InChIKey is VNDFLURBEXIKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c1-29(2)24(31)9-12-30-20-13-17(16-7-10-27-11-8-16)18(26)14-19(20)28-25(30)23-15-32-21-5-3-4-6-22(21)33-23/h3-8,10-11,13-14,23H,9,12,15H2,1-2H3.
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoro-6-pyridin-4-ylbenzimidazol-1-yl]-N,N-dimethylpropanamide?
3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoro-6-pyridin-4-ylbenzimidazol-1-yl]-N,N-dimethylpropanamide has a molecular weight of 446.48 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoro-6-pyridin-4-ylbenzimidazol-1-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 117075411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).