chempirical

(4S)-6-(4-Chlorophenyl)-N-ethyl-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-A][1,4]benzodiazepine-4-acetamide

C22H22ClN5O2CAS 1260907-17-2423.90 g/mol

Open in Covalent MOL file
NHONClONNN
Aryl halideEtherImine

Properties

Molecular formula
C22H22ClN5O2
Molar mass
423.90 g/mol
Exact mass
423.1462 Da
logP
4.50Crippen estimate
Polar surface area
84.9 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
5
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
1260907-17-2
SMILES
CCN=C(O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
InChIKey
AAAQFGUYHFJNHI-SFHVURJKSA-N
InChI
InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1

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Names and synonyms

7 names
  • 4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine-4-acetamide, 6-(4-chlorophenyl)-N-ethyl-8-methoxy-1-methyl-, (4S)-
  • GSK 525762A
  • I-BET 762
  • iBET
  • GSK 525762
  • Molibresib
  • 2-[(4S)-6-(4-Chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

Work with (4S)-6-(4-Chlorophenyl)-N-ethyl-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-A][1,4]benzodiazepine-4-acetamide

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

Similar compounds

Alprazolam28981-97-739 % similar Jq 1(+)1268524-70-438 % similar 1,1-Dimethylethyl (6R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-F][1,2,4]triazolo[4,3-A][1,4]diazepine-6-acetate1268524-71-538 % similar (6S)-4-(4-Chlorophenyl)-N-(4-hydroxyphenyl)-2,3,9-trimethyl-6H-thieno[3,2-F][1,2,4]triazolo[4,3-A][1,4]diazepine-6-acetamide202590-98-537 % similar Triazolam28911-01-537 % similar 8-Chloro-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-A][1,4]benzodiazepine28910-91-036 % similar 2-Amino-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide280773-17-333 % similar 8-Bromo-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-A][1,4]benzodiazepine71368-80-433 % similar

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

Elsewhere

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