9-(4-Methoxyphenyl)-6-(3-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
Basic information
- CAS
296246-58-7- Standard SMILES
COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cccc(OCc3ccccc3)c2)cc1- InChIKey
SSSAJGIRACWMAL-UHFFFAOYSA-N- Molecular formula
- C33H30N2O3
- Average molar mass
- 502.6 g/mol
- Monoisotopic mass
- 502.22564282
Names & identifiers
- Preferred name
- 9-(4-Methoxyphenyl)-6-(3-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
- IUPAC
- 9-(4-methoxyphenyl)-6-(3-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
- English name
- 11-[3-(benzyloxy)phenyl]-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
- Molecular formula
- C33H30N2O3
- Molecular weight
- 502.6
Names & synonyms
9-(4-methoxyphenyl)-6-(3-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one11-[3-(benzyloxy)phenyl]-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one6-(3-benzyloxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-oneOprea1_347944Oprea1_474582MFCD01605885STK034753AKOS000582955AKOS021988641ZINC000006156981ZINC000006157001ST50250650
Show more names
1H-Dibenzo[b,e][1,4]diazepin-1-one, 2,3,4,5,10,11-hexahydro-3-(4-methoxyphenyl)-11-[3-(phenylmethoxy)phenyl]-
AG-205/13178057SR-01000426111SR-01000426111-1COc1ccc(cc1)C1CC(=O)C2=C(C1)Nc1ccccc1NC2c1cccc(c1)OCc1ccccc111(3(benzyloxy)phenyl)3(4methoxyphenyl)23451011hexahydro1Hdibenzo(be)(14)diazepin1one9(4methoxyphenyl)6(3phenylmethoxyphenyl)56891011hexahydrobenzo(b)(14)benzodiazepin7oneCOC1=CC=C(C=C1)C2CC3=C(C(NC4=CC=CC=C4N3)C5=CC(=CC=C5)OCC6=CC=CC=C6)C(=O)C211(3-BENZYLOXY-PH)-3-(4-MEO-PH)-2,3,4,5,10,11-6H-DIBENZO(B,E)(1,4)DIAZEPIN-1-ONE
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 59.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 828
Physicochemical properties
- Boiling point
- 699.4 · 699.4±55.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- 4.37 · 4.37±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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