Basic information
- CAS
258850-03-2- Standard SMILES
CC(C)C1C(=O)N(C)c2ccc(Cl)cc2CN1C(=O)OC(C)(C)C- InChIKey
MJAWXHVMZGHCBV-UHFFFAOYSA-N- Molecular formula
- C18H25ClN2O3
- Average molar mass
- 352.9 g/mol
- Monoisotopic mass
- 352.1553704
Names & identifiers
- Preferred name
- 7-Chloro-3-isopropyl-1-methyl-2-oxo-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylic acid tert-butyl ester
- IUPAC
- tert-butyl 7-chloro-1-methyl-2-oxo-3-propan-2-yl-3,5-dihydro-1,4-benzodiazepine-4-carboxylate
Names & synonyms
258850-03-27-Chloro-3-isopropyl-1-methyl-2-oxo-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylic acid tert-butyl ester4H-1,4-Benzodiazepine-4-carboxylic acid, 7-chloro-1,2,3,5-tetrahydro-1-methyl-3-(1-methylethyl)-2-oxo-, 1,1-dimethylethyl esterSCHEMBL13602328DTXSID70948783tert-Butyl 7-chloro-1-methyl-2-oxo-3-(propan-2-yl)-1,2,3,5-tetrahydro-4H-1,4-benzodiazepine-4-carboxylatetert-butyl 7-chloro-3-isopropyl-1-methyl-2-oxo-3,5-dihydro-1,4-benzodiazepine-4-carboxylate
Database identifiers
- CAS
258850-03-2- PubChem CID
- 475628
- DTXSID
DTXSID70948783
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 49.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 489
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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