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Details

Stereochemistry ABSOLUTE
Molecular Formula C36H40FN9O3
Molecular Weight 665.7597
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of RILZABRUTINIB, (E)-

SMILES

CC(C)(\C=C(/C#N)C(=O)N1CCC[C@H](C1)N2N=C(C3=C2N=CN=C3N)C4=CC=C(OC5=CC=CC=C5)C=C4F)N6CCN(CC6)C7COC7

InChI

InChIKey=LCFFREMLXLZNHE-GBOLQPHISA-N
InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1

HIDE SMILES / InChI

Molecular Formula C36H40FN9O3
Molecular Weight 665.7597
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
5G1WE425BI
Record Status Validated (UNII)
Record Version