10mM in DMSO for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -80°C Ships Dry ice packs + Cold packs Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
α-glucosidase inhibitors; block the protein-protein interactions between AF9/ENL and DOT1L, therefore inhibiting MLL-fusion protein associated leukemia;
| ALogP | 4.043 |
|---|---|
| HBD Count | 2 |
| Rotatable Bond | 1 |
| Canonical Smiles | CC1(CC2=C(C(NC3=CC=CC=C3N2)C4=CC=C(C=C4)F)C(=O)C1)C |
|---|---|
| IUPAC Name | 6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one |
| InChIKey | ZJUIKJDXRMNKLF-UHFFFAOYSA-N |
| INCHI | 1S/C21H21FN2O/c1-21(2)11-17-19(18(25)12-21)20(13-7-9-14(22)10-8-13)24-16-6-4-3-5-15(16)23-17/h3-10,20,23-24H,11-12H2,1-2H3 |
| Isomeric SMILES | CC1(CC2=C(C(NC3=CC=CC=C3N2)C4=CC=C(C=C4)F)C(=O)C1)C |
| PubChem CID | 2885983 |
| Molecular Weight | 336.4 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzodiazepines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzodiazepines |
| Alternative Parents | Secondary alkylarylamines Fluorobenzenes Cyclohexenones Aralkylamines 1,4-diazepines Aryl fluorides Vinylogous amides Enamines Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzodiazepine - Para-diazepine - Cyclohexenone - Aralkylamine - Secondary aliphatic/aromatic amine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Ketone - Azacycle - Secondary amine - Enamine - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms). |
| External Descriptors | Not available |
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| DMSO(mM) Max Solubility | 10 |
|---|---|
| Molecular Weight | 336.400 g/mol |
| XLogP3 | 4.300 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 336.164 Da |
| Monoisotopic Mass | 336.164 Da |
| Topological Polar Surface Area | 41.100 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 562.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
