11-chloro-8-methyl-2-(2-morpholin-4-ylethyl)-6H-[1,2,4]triazino[4,3-d][1,4]benzodiazepine-3,4,7-trione;hydrochloride

HCID 12472012

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Basic information

CAS: 56969-39-2
Standard SMILES: CN1C(=O)Cn2c(nn(CCN3CCOCC3)c(=O)c2=O)-c2cc(Cl)ccc21.Cl
InChIKey: PCMIJBGDDXIGAK-UHFFFAOYSA-N
Molecular formula: C18H21Cl2N5O4
Average molar mass: 442.3 g/mol
Monoisotopic mass: 441.0970596

Names & identifiers

Preferred name: 11-chloro-8-methyl-2-(2-morpholin-4-ylethyl)-6H-[1,2,4]triazino[4,3-d][1,4]benzodiazepine-3,4,7-trione;hydrochloride
IUPAC: 11-chloro-8-methyl-2-(2-morpholin-4-ylethyl)-6H-[1,2,4]triazino[4,3-d][1,4]benzodiazepine-3,4,7-trione;hydrochloride

Names & synonyms

56969-39-2NSC294368DTXSID10499582NSC-29436811-Chloro-8-methyl-2-[2-(morpholin-4-yl)ethyl]-2,8-dihydro[1,2,4]triazino[4,3-d][1,4]benzodiazepine-3,4,7(6H)-trione--hydrogen chloride (1/1)

Database identifiers

CAS: 56969-39-2
PubChem CID: 12472012
DTXSID: DTXSID10499582

Properties

Computed structural properties

Topological polar surface area: 85.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 29
Formal charge: 0
Complexity: 695

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