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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CN1CCN(CC1)CC2=C(C=CC3=C2OC(=O)C(=C3)C4=NC5=CC=CC=C5N4)O |
|---|---|
| IUPAC Name | 3-(1H-benzimidazol-2-yl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one |
| InChIKey | HALHZSALXOQJSI-UHFFFAOYSA-N |
| INCHI | 1S/C22H22N4O3/c1-25-8-10-26(11-9-25)13-16-19(27)7-6-14-12-15(22(28)29-20(14)16)21-23-17-4-2-3-5-18(17)24-21/h2-7,12,27H,8-11,13H2,1H3,(H,23,24) |
| Molecular Weight | 390.4 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Coumarins and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Coumarins and derivatives |
| Alternative Parents | 1-benzopyrans Benzimidazoles Pyranones and derivatives Phenoxides Aralkylamines N-methylpiperazines Quaternary ammonium salts Heteroaromatic compounds Imidazoles Trialkylamines Lactones Oxacyclic compounds Azacyclic compounds Organic salts Organic zwitterions Organooxygen compounds Hydrocarbon derivatives Organic oxides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Coumarin - 1-benzopyran - Benzopyran - Benzimidazole - N-methylpiperazine - N-alkylpiperazine - Pyranone - Phenoxide - Aralkylamine - Piperazine - Benzenoid - Pyran - 1,4-diazinane - Quaternary ammonium salt - Azole - Imidazole - Heteroaromatic compound - Lactone - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Oxacycle - Organic salt - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic zwitterion - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). |
| External Descriptors | Not available |
| Molecular Weight | 390.400 g/mol |
|---|---|
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Exact Mass | 390.169 Da |
| Monoisotopic Mass | 390.169 Da |
| Topological Polar Surface Area | 81.700 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 648.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![3-(1H-benzimidazol-2-yl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one , CAS No.300556-92-7](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)