chempirical

2-Aminomethyl-7-chloro-2,3-dihydro-5-(2-fluorophenyl)-1H-1,4-benzodiazepine dimaleate

C20H19ClFN3O4CAS 59469-29-3419.84 g/mol

Open in Covalent MOL file
H2NNFClHNOHOOOH
AlkeneAryl halideCarboxylic acidIminePrimary amineSecondary amine

Properties

Molecular formula
C20H19ClFN3O4
Molar mass
419.84 g/mol
Exact mass
419.1048 Da
Melting point
196–198 °C
logP
2.78Crippen estimate
Polar surface area
125.0 Ų
H-bond donors / acceptors
4 / 5
Rotatable bonds
4

Identifiers

CAS number
59469-29-3
SMILES
NCC1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1.O=C(O)/C=CC(=O)O
InChIKey
SXOTYHIALPUMCE-BTJKTKAUSA-N
InChI
InChI=1S/C16H15ClFN3.C4H4O4/c17-10-5-6-15-13(7-10)16(20-9-11(8-19)21-15)12-3-1-2-4-14(12)18;5-3(6)1-2-4(7)8/h1-7,11,21H,8-9,19H2;1-2H,(H,5,6)(H,7,8)/b;2-1-

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Names and synonyms

2 names
  • 1H-1,4-Benzodiazepine-2-methanamine, 7-chloro-5-(2-fluorophenyl)-2,3-dihydro-, (2Z)-2-butenedioate (1:2)
  • 1H-1,4-Benzodiazepine-2-methanamine, 7-chloro-5-(2-fluorophenyl)-2,3-dihydro-, (Z)-2-butenedioate (1:2)

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Similar compounds

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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