11-[3-(benzyloxy)phenyl]-3-(4-chlorophenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
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Basic information
- CAS
296247-43-3- Standard SMILES
O=C1CC(c2ccc(Cl)cc2)CC2=C1C(c1cccc(OCc3ccccc3)c1)Nc1ccccc1N2- InChIKey
GPOOWCWUFJXPOT-UHFFFAOYSA-N- Molecular formula
- C32H27ClN2O2
- Average molar mass
- 507 g/mol
- Monoisotopic mass
- 506.1761058
Names & identifiers
- Preferred name
- 11-[3-(benzyloxy)phenyl]-3-(4-chlorophenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
- IUPAC
- 9-(4-chlorophenyl)-6-(3-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
- English name
- 11-[3-(benzyloxy)phenyl]-3-(4-chlorophenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
- Molecular formula
- C32H27ClN2O2
- Molecular weight
- 507.02
Names & synonyms
11-[3-(benzyloxy)phenyl]-3-(4-chlorophenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-oneOprea1_790527STK055456AKOS001617950AKOS0219904219-(4-chlorophenyl)-6-(3-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-oneAG-205/14151020SR-01000435608SR-01000435608-16-(3-benzyloxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one1H-Dibenzo[b,e][1,4]diazepin-1-one, 3-(4-chlorophenyl)-2,3,4,5,10,11-hexahydro-11-[3-(phenylmethoxy)phenyl]-
Database identifiers
- CAS
296247-43-3- PubChem CID
- 4672151
Properties
Computed structural propertiesFilling in
- XLogP
- 6.9
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 816
Physicochemical properties
- Boiling point
- 692.4 · 692.4±55.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 4.33 · 4.33±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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