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

HCID 55770

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Basic information

CAS: 87896-44-4
Standard SMILES: CC1CC(C#N)Nc2ccc(Oc3ccc4c(c3)NC(C)CC(C#N)N4)cc2N1
InChIKey: SDYYJDRCPVUGDM-UHFFFAOYSA-N
Molecular formula: C22H24N6O
Average molar mass: 388.5 g/mol
Monoisotopic mass: 388.20115941

Names & identifiers

Preferred name: 7,7'-Oxybis(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-benzodiazepin-7-yl)oxy]-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbonitrile

Names & synonyms

87896-44-4DTXSID8010078457,7'-oxybis(4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbonitrile)RefChem:1074254DTXCID501434691AN-247,7'-Oxybis(2,3,4,5-tetrahydro-4-methyl-1H-1,5-benzodiazepine-2-carbonitrile)1H-1,5-BENZODIAZEPINE-2-CARBONITRILE, 7,7'-OXYBIS(2,3,4,5-TETRAHYDRO-4-METHYL-SCHEMBL29928775

Database identifiers

CAS: 87896-44-4
PubChem CID: 55770
DTXSID: DTXSID801007845

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 105 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 7
Rotatable bonds: 2
Heavy atoms: 29
Formal charge: 0
Complexity: 611

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