5-benzoyl-6-(furan-2-yl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
Basic information
- CAS
438528-37-1- Standard SMILES
COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)C3c2ccco2)cc1- InChIKey
FWYXVYKDNNKXDA-UHFFFAOYSA-N- Molecular formula
- C31H26N2O4
- Average molar mass
- 490.5 g/mol
Names & identifiers
- Preferred name
- 5-benzoyl-6-(furan-2-yl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
- IUPAC
- 5-benzoyl-6-(furan-2-yl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
- English name
- 10-benzoyl-11-(2-furyl)-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
- Molecular formula
- C31H26N2O4
- Molecular weight
- 490.55
Names & synonyms
5-benzoyl-6-(furan-2-yl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one[11-(furan-2-yl)-1-hydroxy-3-(4-methoxyphenyl)-2,3,4,11-tetrahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl](phenyl)methanone10-benzoyl-11-(2-furyl)-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-oneOprea1_142649AK-968/14004849STK196680STL172228AKOS001947847AKOS003794847AKOS01632141011-(furan-2-yl)-3-(4-methoxyphenyl)-10-(phenylcarbonyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one438528-37-1
Show more names
1H-Dibenzo[b,e][1,4]diazepin-1-one, 10-benzoyl-11-(2-furanyl)-2,3,4,5,10,11-hexahydro-3-(4-methoxyphenyl)-
Database identifiers
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 71.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 872
Physicochemical properties
- Boiling point
- 679.3 · 679.3±55.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 0.82 · 0.82±0.60(Predicted)
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Compound notes
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