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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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)

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

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Fumaric acid110-17-8Free acid, defined stereoisomer Maleic acid110-16-7Free acid Poly(maleic acid)26099-09-2Free acid Iron(II) fumarate141-01-5Salt, defined stereoisomer Enalapril maleate76095-16-4Salt, defined stereoisomer Pyrilamine maleate59-33-6Salt Chlorpheniramine maleate113-92-8Salt Timolol maleate26921-17-5Salt, defined stereoisomer Sodium fumarate5873-57-4Salt, defined stereoisomer Clemastine fumarate14976-57-9Salt, defined stereoisomer Calcium fumarate19855-56-2Salt, defined stereoisomer (±)-Brompheniramine maleate980-71-2Salt

Similar compounds

Desalkylflurazepam2886-65-944 % similar 3-(4-Chloro-2-fluorophenyl)-2-propenoic acid202982-65-838 % similar (2E)-3-(4-Chloro-2-fluorophenyl)-2-propenoic acid312693-55-338 % similar 2-Amino-5-chloro-2′-fluorobenzophenone784-38-338 % similar 8-Chloro-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine28910-91-037 % similar Flurazepam hydrochloride1172-18-536 % similar Quazepam36735-22-535 % similar Midazolam59467-70-835 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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