1-Benzoxepin-5(2H)-one, 3,4-dihydro-4-((hexahydro-1H-azepin-1-yl)methyl)-7-methyl-, hydrochloride
Basic information
- CAS
96421-74-8- Standard SMILES
Cc1ccc2c(c1)C(=O)C(C[NH+]1CCCCCC1)CCO2.[Cl-]- InChIKey
QAYSYICRAFRXQO-UHFFFAOYSA-N- Molecular formula
- C18H26ClNO2
- Average molar mass
- 323.9 g/mol
- Monoisotopic mass
- 323.1652068
Names & identifiers
- Preferred name
- 1-Benzoxepin-5(2H)-one, 3,4-dihydro-4-((hexahydro-1H-azepin-1-yl)methyl)-7-methyl-, hydrochloride
- IUPAC
- 4-(azepan-1-ium-1-ylmethyl)-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one chloride
Names & synonyms
1-Benzoxepin-5(2H)-one, 3,4-dihydro-4-((hexahydro-1H-azepin-1-yl)methyl)-7-methyl-, hydrochloride96421-74-83,4-Dihydro-4-((hexahydro-1H-azepin-1-yl)methyl)-7-methyl-1-benzoxepin-5(2H)-one HCl1-Benzoxepin-5(1H)-one, 4-((hexahydro-1H-azepin-1-yl)methyl)-3,4-dihydro-7-methyl-, hydrochlorideRefChem:227829
Database identifiers
- CAS
96421-74-8- PubChem CID
- 57085
Properties
Computed structural properties
- Topological polar surface area
- 30.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 349
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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