A1H2F

(3~{S})-3-[7-[1-[7-[4-[6-(4-chlorophenyl)-1-methyl-spiro[[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-8-yl]pyrazol-1-yl]heptyl]piperidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]piperidine-2,6-dione

Created: 2024-01-18
Last modified:  2024-09-25

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Chemical Details

Formal Charge0
Atom Count110
Chiral Atom Count1
Bond Count119
Aromatic Bond Count28
2D diagram of A1H2F
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Chemical Component Summary

Name(3~{S})-3-[7-[1-[7-[4-[6-(4-chlorophenyl)-1-methyl-spiro[[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-8-yl]pyrazol-1-yl]heptyl]piperidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]piperidine-2,6-dione
Systematic Name (OpenEye OEToolkits)(3~{S})-3-[7-[1-[7-[4-[6-(4-chlorophenyl)-1-methyl-spiro[[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-8-yl]pyrazol-1-yl]heptyl]piperidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]piperidine-2,6-dione
FormulaC47 H50 Cl N9 O3
Molecular Weight824.411
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1nnc2n1c3ccc(cc3C(=NC24CC4)c5ccc(Cl)cc5)c6cnn(CCCCCCCN7CCC(CC7)c8cccc9C(=O)N(Cc89)[CH]%10CCC(=O)NC%10=O)c6
SMILESOpenEye OEToolkits2.0.7Cc1nnc2n1-c3ccc(cc3C(=NC24CC4)c5ccc(cc5)Cl)c6cnn(c6)CCCCCCCN7CCC(CC7)c8cccc9c8CN(C9=O)C1CCC(=O)NC1=O
Canonical SMILESCACTVS3.385 Cc1nnc2n1c3ccc(cc3C(=NC24CC4)c5ccc(Cl)cc5)c6cnn(CCCCCCCN7CCC(CC7)c8cccc9C(=O)N(Cc89)[C@H]%10CCC(=O)NC%10=O)c6
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1nnc2n1-c3ccc(cc3C(=NC24CC4)c5ccc(cc5)Cl)c6cnn(c6)CCCCCCCN7CCC(CC7)c8cccc9c8CN(C9=O)[C@H]1CCC(=O)NC1=O
InChIInChI1.06 InChI=1S/C47H50ClN9O3/c1-30-52-53-46-47(20-21-47)51-43(32-10-13-35(48)14-11-32)38-26-33(12-15-40(38)57(30)46)34-27-49-55(28-34)23-6-4-2-3-5-22-54-24-18-31(19-25-54)36-8-7-9-37-39(36)29-56(45(37)60)41-16-17-42(58)50-44(41)59/h7-15,26-28,31,41H,2-6,16-25,29H2,1H3,(H,50,58,59)/t41-/m0/s1
InChIKeyInChI1.06 SDKKICDYRHTFNX-RWYGWLOXSA-N