7,7'-Carbonylbis(4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbonitrile)

HCID 55769

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Basic information

CAS: 87896-43-3
Standard SMILES: CC1CC(C#N)Nc2ccc(C(=O)c3ccc4c(c3)NC(C)CC(C#N)N4)cc2N1
InChIKey: MXKHSGSMNMWXGP-UHFFFAOYSA-N
Molecular formula: C23H24N6O
Average molar mass: 400.5 g/mol
Monoisotopic mass: 400.20115941

Names & identifiers

Preferred name: 7,7'-Carbonylbis(4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbonitrile)
IUPAC: 7-(2-cyano-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carbonyl)-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbonitrile

Names & synonyms

87896-43-3DTXSID1010078447,7'-carbonylbis(4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbonitrile)RefChem:1074253DTXCID801434690AN-227,7'-Carbonylbis(2,3,4,5-tetrahydro-4-methyl-1H-1,5-benzodiazepine-2-carbonitrile)1H-1,5-Benzodiazepine-2-carbonitrile, 7,7'-carbonylbis(2,3,4,5-tetrahydro-4-methyl-SCHEMBL29459854

Database identifiers

CAS: 87896-43-3
PubChem CID: 55769
DTXSID: DTXSID101007844

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 113 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 7
Rotatable bonds: 2
Heavy atoms: 30
Formal charge: 0
Complexity: 676

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