6-(3,5-dichloro-2-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
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Basic information
- CAS
352692-41-2- Standard SMILES
COc1c(Cl)cc(Cl)cc1C1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2- InChIKey
CJOHGXWQDMRIDL-UHFFFAOYSA-N- Molecular formula
- C22H22Cl2N2O2
- Average molar mass
- 417.3 g/mol
- Monoisotopic mass
- 416.1058333
Names & identifiers
- Preferred name
- 6-(3,5-dichloro-2-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
- IUPAC
- 6-(3,5-dichloro-2-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
- English name
- 11-(3,5-dichloro-2-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
- Molecular formula
- C22H22Cl2N2O2
- Molecular weight
- 417.33
Names & synonyms
11-(3,5-dichloro-2-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one6-(3,5-dichloro-2-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-oneCambridge id 5763241Oprea1_726254STK133886AKOS001633979AKOS021989836ST50693301AK-968/12265099SR-01000433149SR-01000433149-110-(3,5-dichloro-2-methoxyphenyl)-14,14-dimethyl-2,9-diazatricyclo[9.4.0.0(3),]pentadeca-1(11),3,5,7-tetraen-12-one
Show more names
1H-Dibenzo[b,e][1,4]diazepin-1-one, 11-(3,5-dichloro-2-methoxyphenyl)-2,3,4,5,10,11-hexahydro-3,3-dimethyl-
352692-41-2
Database identifiers
- CAS
352692-41-2
Properties
Computed structural propertiesFilling in
- XLogP
- 5.5
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 650
Physicochemical properties
- Boiling point
- 556.6 · 556.6±50.0 °C(Predicted)
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- pka
- 4.09 · 4.09±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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