Determine the necessary mass, volume, or concentration for preparing a solution.
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for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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.
| ALogP | 3.6 |
|---|
| Canonical Smiles | C1CN(CC=C1C2=CC=CC=N2)CCCCN3C(=COC4=CC=CC=C4C3=O)Cl |
|---|---|
| IUPAC Name | 3-chloro-4-[4-(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one |
| InChIKey | URMTUEWUIGOJBW-UHFFFAOYSA-N |
| INCHI | 1S/C23H24ClN3O2/c24-22-17-29-21-9-2-1-7-19(21)23(28)27(22)14-6-5-13-26-15-10-18(11-16-26)20-8-3-4-12-25-20/h1-4,7-10,12,17H,5-6,11,13-16H2 |
| Isomeric SMILES | C1CN(CC=C1C2=CC=CC=N2)CCCCN3C(=COC4=CC=CC=C4C3=O)Cl |
| PubChem CID | 9801640 |
| Molecular Weight | 409.9 |
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 | Benzoxazepines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoxazepines |
| Alternative Parents | Hydropyridines Benzenoids Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Lactams Amino acids and derivatives Vinyl chlorides Oxacyclic compounds Chloroalkenes Azacyclic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzoxazepine - Hydropyridine - Pyridine - Benzenoid - Tertiary carboxylic acid amide - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Lactam - Tertiary amine - Tertiary aliphatic amine - Vinyl chloride - Azacycle - Chloroalkene - Haloalkene - Oxacycle - Vinyl halide - Carboxylic acid derivative - Amine - Organochloride - Organohalogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoxazepines. These are organic compounds containing a benzene fused to an oxazepine ring (a seven-membered ring with four carbon atoms, one oxygen atom, and a nitrogen atom). |
| External Descriptors | Not available |
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| Molecular Weight | 409.900 g/mol |
|---|---|
| XLogP3 | 3.600 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Exact Mass | 409.156 Da |
| Monoisotopic Mass | 409.156 Da |
| Topological Polar Surface Area | 45.700 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 636.000 |
| 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 |