6-(6-Bromo-1,3-benzodioxol-5-yl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
Basic information
- CAS
330958-02-6- Standard SMILES
COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cc3c(cc2Br)OCO3)cc1- InChIKey
NUVKTOXRCOATKA-UHFFFAOYSA-N- Molecular formula
- C27H23BrN2O4
- Average molar mass
- 519.4 g/mol
- Monoisotopic mass
- 518.08412
Names & identifiers
- Preferred name
- 6-(6-Bromo-1,3-benzodioxol-5-yl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
- IUPAC
- 6-(6-bromo-1,3-benzodioxol-5-yl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
- English name
- 11-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
- Molecular formula
- C27H23BrN2O4
- Molecular weight
- 519.38652
Names & synonyms
6-(6-bromo-1,3-benzodioxol-5-yl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one11-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-oneOprea1_025369Oprea1_655823STK028435AKOS000582997AKOS022006648ST50301535AG-690/1350744011-(6-bromo-2H-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
Database identifiers
- CAS
330958-02-6- PubChem CID
- 3129692
- EC Number
- 163-453-4
Properties
Computed structural properties
- XLogP
- 5.3
- 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
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