Basic information
- Standard SMILES
N#CCc1cc(Cl)c(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)c(Cl)c1- InChIKey
QJHNIZGFRNTWGG-UHFFFAOYSA-N- Molecular formula
- C21H12Cl2N6
- Average molar mass
- 419.3 g/mol
Names & identifiers
- Preferred name
- [3,5-Dichloro-4-(3,8-dihydroimidazo[4,5-d]dipyrido[2,3-b: 4',3'-f]azepin-2-yl)phenyl]acetonitrile
- IUPAC
- 2-[3,5-dichloro-4-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)phenyl]acetonitrile
Names & synonyms
SCHEMBL1043687QJHNIZGFRNTWGG-UHFFFAOYSA-N[3,5-dichloro-4-(3,8-dihydroimidazo[4,5-d]dipyrido[2,3-b: 4',3'-f]azepin-2-yl)phenyl]acetonitrile[3,5-dichloro-4-(3,8-dihydroimidazo[4,5-d]dipyrido[2,3-b:4',3'-f]azepin-2-yl)phenyl]acetonitrile
Database identifiers
- PubChem CID
- 16071908
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 90.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 628
Related reactions
3 records
Compound notes
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