(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

Aryl halide Ether Imine

Properties

Molecular formula: C₂₂H₂₂ClN₅O₂
Molar mass: 423.90 g/mol
Exact mass: 423.1462 Da
logP: 4.50Crippen estimate
Polar surface area: 84.9 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 5
Stereocentres: Sin SMILES atom order

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage100% of notifiers
H360 May damage fertility or the unborn child100% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P264+P265, P270, P280, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P319, P321, P330, P363, P405, P501

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

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

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

2-((9S)-7-(4-Chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo(8.3.0.0,2,6)trideca-2(6),4,7,10,12-pentaen-9-yl)acetic acid202592-23-242 % similar Alprazolam28981-97-739 % similar JQ1 compound1268524-70-438 % 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

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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