5-Benzoyl-6-(3-ethoxy-4-hydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
Basic information
- CAS
5977-50-4- Standard SMILES
CCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)ccc1O- InChIKey
UFRQWMYMZYMJAY-UHFFFAOYSA-N- Molecular formula
- C30H30N2O4
- Average molar mass
- 482.6 g/mol
- Monoisotopic mass
- 482.22055744
Names & identifiers
- Preferred name
- 5-Benzoyl-6-(3-ethoxy-4-hydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
- IUPAC
- 5-benzoyl-6-(3-ethoxy-4-hydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
- English name
- 10-benzoyl-11-(3-ethoxy-4-hydroxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
- Molecular formula
- C30H30N2O4
- Molecular weight
- 482.57
Names & synonyms
5977-50-410-benzoyl-11-(3-ethoxy-4-hydroxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one11-(3-ethoxy-4-hydroxyphenyl)-3,3-dimethyl-10-(phenylcarbonyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-oneAC1MEJOV5-benzoyl-6-(3-ethoxy-4-hydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-oneCBMicro_039307ChemDiv1_003533Oprea1_100247HMS597A13DTXSID70387052STL023662STL043542
Show more names
1H-Dibenzo[b,e][1,4]diazepin-1-one, 10-benzoyl-11-(3-ethoxy-4-hydroxyphenyl)-2,3,4,5,10,11-hexahydro-3,3-dimethyl-
AKOS001633850AKOS005697053AKOS021989846BIM-0039213.P001EU-0071546AK-968/12573295SR-01000433166SR-01000433166-1
Database identifiers
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 78.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 861
Physicochemical properties
- Boiling point
- 667.1 · 667.1±55.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 9.86 · 9.86±0.35(Predicted)
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Compound notes
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