AG000TCY

1268524-71-5 | 6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid, 4-(4-chlorophenyl)-2,3,9-trimethyl-, 1,1-dimethylethyl ester, (6R)-

AG000TCY

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CAS Number	1268524-71-5
Catalog Number	AG000TCY(AGN-PC-0WNNBC)
Chemical Name	6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid, 4-(4-chlorophenyl)-2,3,9-trimethyl-, 1,1-dimethylethyl ester, (6R)-
IUPAC Name	tert-butyl 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
InChI	InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m1/s1
InChI Key	DNVXATUJJDPFDM-QGZVFWFLSA-N
MDL Number	MFCD22124456
Molecular Formula	C23H25ClN4O2S
Molecular Weight	456.9882
SMILES	Cc1c2c(sc1C)n1c([C@H](N=C2c2ccc(cc2)Cl)CC(=O)OC(C)(C)C)nnc1C
Synonyms	1268524-71-5, (R)-(-)-JQ1 Enantiomer, (-)-JQ1, (-)-JQ-1, (R)-JQ1, (R)-(-)-tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate, (R)-tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno-[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate, (R)-tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate, tert-Butyl 2-((6R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate, SCHEMBL881208, CHEMBL3220211, CHEBI:95081, EX-A463, BDBM205429, 2826AH, HY-13030A, MFCD22124456, ZINC71789385, AKOS025147026, CS-0646, DS-8567, SB17022, (R)-(-)-JQ1, (R)-JQ1 (3), (?)-JQ-1, lo[4,3-a][1,4]diazepin-6-yl)acetate, A8181, FT-0700153, SW220194-1, (-)-JQ1, >=95% (HPLC), A14160, W-5859, tert-butyl (R)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazo, (6R)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid 1,1-dimethylethyl ester, 6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid, 4-(4-chlorophenyl)-2,3,9-trimethyl-, 1,1-dimethylethyl ester, (6R)-, tert-butyl (R)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate, C23H25ClN4O2S, (+)-JQ1,

Complexity	706
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	456.139g/mol
Formal Charge	0
Heavy Atom Count	31
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	456.989g/mol
Monoisotopic Mass	456.139g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	97.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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