Basic information
- CAS
883093-10-5- Standard SMILES
FC(F)c1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2- InChIKey
AFJRYPJIKHMNGL-UHFFFAOYSA-N- Molecular formula
- C13H8BrF2N5
- Average molar mass
- 352.14 g/mol
- Monoisotopic mass
- 350.99311
Names & identifiers
- Preferred name
- 3-bromo-10-(difluoromethyl)-9H-benzo[f]imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]diazepine
- IUPAC
- 15-bromo-5-(difluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
- English name
- 3-broMo-10-(difluoroMethyl)-9H-benzo[f]iMidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]diazepine
- Molecular formula
- C13H8BrF2N5
- Molecular weight
- 352.14
Names & synonyms
883093-10-53-bromo-10-(difluoromethyl)-9H-benzo[f]imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]diazepineRO 4938581RO4938581Ro-4938581ZK5NA2M82JCHEMBL10805883-Bromo-10-(difluoromethyl)-9H-imidazo(1,5-a)(1,2,4)triazolo(1,5-d)(1,4)benzodiazepine9H-Imidazo(1,5-a)(1,2,4)triazolo(1,5-d)(1,4)benzodiazepine, 3-bromo-10-(difluoromethyl)-15-bromo-5-(difluoromethyl)-2,4,8,9,11-pentaazatetracyclo[11.4.0.0^{2,6}.0^{8,12}]heptadeca-1(13),3,5,9,11,14,16-heptaene15-Bromo-5-(difluoromethyl)-2,4,8,9,11-pentazatetracyclo(11.4.0.02,6.08,12)heptadeca-1(13),3,5,9,11,14,16-heptaene15-bromo-5-(difluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
Show more names
9H-Imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]benzodiazepine, 3-bromo-10-(difluoromethyl)-
5-(Bis(fluoranyl)methyl)-15-bromanyl-2,4,8,9,11-pentazatetracyclo(11.4.0.02,6.08,12)heptadeca-1(17),3,5,9,11,13,15-heptaene5-[bis(fluoranyl)methyl]-15-bromanyl-2,4,8,9,11-pentazatetracyclo[11.4.0.0^{2,6}.0^{8,12}]heptadeca-1(13),3,5,9,11,14,16-heptaeneAFJRYPJIKHMNGL-UHFFFAOYSA-NMFCD28133556UNII-ZK5NA2M82JC13H8BrF2N5GTPL4299orb1706689
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 48.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 401
Physicochemical properties
- Boiling point
- 559.8 · 559.8±60.0 °C(Predicted)
- Density
- 1.93 · 1.93±0.1 g/cm3(Predicted)
- form
- Solid
- pka
- 1.62 · 1.62±0.20(Predicted)
- color
- White to off-white
- FDA UNII
- 5 NA2M82J · ZK5NA2M82J
Chemistry & industry
Applications
UsesRO 4938581 is a potent and selective GABAA α5 inverse agonist, with a Ki of 4.6 nM for GABAA α5β3γ2a, and shows a lower affinity at α1β3γ2a, α2β3γ2a, α3β3γ2a (Ki, 174, 185, 80 nM, respectively); RO 4938581 is used in the research of cognitive dysfunction.
Suppliers12 total
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
上海波以尔化工有限公司[email protected]
上海迪凯蒙生物医药科技有限公司15901859516 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海珀法姆医药科技有限公司+86 18721201413 · [email protected]
范德(北京)生物科技有限责任公司15911056312 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
上海陌孚医药科技有限公司4000862158 18117107507 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
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Compound notes
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