11-(6-chloro-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
Basic information
- CAS
6074-21-1- Standard SMILES
COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cc3c(cc2Cl)OCO3)cc1- InChIKey
DNJSOFUUTTWBAD-UHFFFAOYSA-N- Molecular formula
- C27H23ClN2O4
- Average molar mass
- 474.9 g/mol
- Monoisotopic mass
- 474.1346349
Names & identifiers
- Preferred name
- 11-(6-chloro-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
- IUPAC
- 6-(6-chloro-1,3-benzodioxol-5-yl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
Names & synonyms
11-(6-chloro-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one6074-21-1ST5030209111-(6-Chloro-2H-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-oneCBMicro_002036ChemDiv1_004191Oprea1_207906Oprea1_528740HMS598O11DTXSID00387242SMSF0013309STK005101
Show more names
AKOS000581041AKOS021990753CB03870CCG-1068026-(6-chloro-1,3-benzodioxol-5-yl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-oneBIM-0002192.P001EU-0005274SR-01000435390
Database identifiers
- CAS
6074-21-1- PubChem CID
- 2884641
- DTXSID
DTXSID00387242
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 68.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 797
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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