Basic information
- Standard SMILES
O=C1[C@H]2CCC[C@H]2N(C(=O)CBr)c2ccccc2N1Cc1ccccc1- InChIKey
SOTNXRKAKKKPJB-DLBZAZTESA-N- Molecular formula
- C21H21BrN2O2
- Average molar mass
- 413.3 g/mol
- Monoisotopic mass
- 412.07864
Names & identifiers
- Preferred name
- (3aR*,10aS*)-9-benzyl-4-(bromoacetyl)-2,3,3a,4,9,10a-hexahydrobenzo[b]-cyclopenta[e][1,4]diazepin-10(1H)-one
- IUPAC
- (3aS,10aR)-5-benzyl-10-(2-bromoacetyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
Names & synonyms
SCHEMBL7495825SOTNXRKAKKKPJB-DLBZAZTESA-N(3aR*,10aS*)-9-benzyl-4-(bromoacetyl)-2,3,3a,4,9,10a-hexahydrobenzo[b]-cyclopenta[e][1,4]diazepin-10(1H)-one(3aR*,10aS*)-9-benzyl-4-bromoacetyl-2,3,3a,4,9,10a-hexahydrobenzo[b]cyclopent[e][1,4]-diazepin-10(1H)-one
Database identifiers
- PubChem CID
- 70109710
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 40.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 534
Related reactions
2 records
Compound notes
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