Basic information
- CAS
518018-30-9- Standard SMILES
COc1ccc(CN2CCN(c3c4c(c(C#N)c5nc6ccccc6n35)CCCC4)CC2)cc1F- InChIKey
DJCSWYDIYNQWHI-UHFFFAOYSA-N- Molecular formula
- C28H28FN5O
- Average molar mass
- 469.6 g/mol
- Monoisotopic mass
- 469.2277887
Names & identifiers
- Preferred name
- 11-[4-(3-Fluoro-4-methoxybenzyl)-1-piperazinyl]-7,8,9,10-tetrahydrobenzimidazo[1,2-B]isoquinoline-6-carbonitrile
- IUPAC
- 11-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
- English name
- 11-[4-(3-Fluoro-4-methoxybenzyl)-1-piperazinyl]-7,8,9,10-tetrahydrobenzimidazo[1,2-b]isoquinoline-6-carbonitrile
- Molecular formula
- C28H28FN5O
- Molecular weight
- 469.55
Names & synonyms
Oprea1_389654Oprea1_497046AKOS00306372511-[4-(3-FLUORO-4-METHOXYBENZYL)-1-PIPERAZINYL]-7,8,9,10-TETRAHYDROBENZIMIDAZO[1,2-B]ISOQUINOLINE-6-CARBONITRILEBenzimidazo[1,2-b]isoquinoline-6-carbonitrile, 11-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1-piperazinyl]-7,8,9,10-tetrahydro-
Database identifiers
- CAS
518018-30-9- PubChem CID
- 4580487
- EC Number
- 124-806-8
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 56.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 781
Physicochemical properties
- Density
- 1.326 · 1.326±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.448 · 7.448±0.20(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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