Basic information
- Standard SMILES
COC(=O)c1cc(-c2nc3c([nH]2)CCN(C(=O)OC(C)(C)C)CC3)c(C)cc1C- InChIKey
ZPVOJGIVOAJYCH-UHFFFAOYSA-N- Molecular formula
- C22H29N3O4
- Average molar mass
- 399.5 g/mol
- Monoisotopic mass
- 399.21580641
Names & identifiers
- Preferred name
- tert-butyl 2-(5-(methoxycarbonyl)-2,4-dimethylphenyl)-4,5,7,8-tetrahydroimidazo[4,5-d]azepine-6(1H)-carboxylate
- IUPAC
- tert-butyl 2-(5-methoxycarbonyl-2,4-dimethylphenyl)-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepine-6-carboxylate
Names & synonyms
SCHEMBL15601541ZPVOJGIVOAJYCH-UHFFFAOYSA-Nt-Butyl 2-(5-(methoxycarbonyl)-2,4-dimethylphenyl)-4,5,7,8-tetrahydroimidazo[4,5-d]azepine-6(1H)-carboxylatetert-butyl 2-(5-(methoxycarbonyl)-2,4-dimethylphenyl)-4,5,7,8-tetrahydroimidazo[4,5-d]azepine-6(1H)-carboxylate
Database identifiers
- PubChem CID
- 90066697
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 84.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 605
Related reactions
2 records
Compound notes
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