Z96

Summary

Name:	tert-butyl 4-{(11S)-8-chloro-6-[(R)-hydroxy(1-methyl-1H-imidazol-5-yl)methyl]-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl}piperazine-1-carboxylate
Synonyms:	1,1-DIMETHYLETHYL 4-[8-CHLORO-6-[HYDROXY(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-11H-BENZO[5,6]CYCLOHEPTA[1,2-b]PYRIDIN-11(S)-YL]-1-PIPERAZINECARBOXYLATE
Formula:	C28 H32 Cl N5 O3
Formal charge:	0
Formula weight:	522.038 Da
Component type:	NON-POLYMER
Ambiguous Chemistry Warning:	The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution.

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES_CANONICAL	CACTVS	3.352	Cn1cncc1[C@H](O)C2=Cc3cccnc3[C@@H](N4CCN(CC4)C(=O)OC(C)(C)C)c5ccc(Cl)cc25
SMILES	CACTVS	3.352	Cn1cncc1[CH](O)C2=Cc3cccnc3[CH](N4CCN(CC4)C(=O)OC(C)(C)C)c5ccc(Cl)cc25
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC(C)(C)OC(=O)N1CCN(CC1)[C@H]2c3ccc(cc3C(=Cc4c2nccc4)[C@H](c5cncn5C)O)Cl
SMILES	OpenEye OEToolkits	1.7.0	CC(C)(C)OC(=O)N1CCN(CC1)C2c3ccc(cc3C(=Cc4c2nccc4)C(c5cncn5C)O)Cl
InChI	InChI	1.03	InChI=1S/C28H32ClN5O3/c1-28(2,3)37-27(36)34-12-10-33(11-13-34)25-20-8-7-19(29)15-21(20)22(14-18-6-5-9-31-24(18)25)26(35)23-16-30-17-32(23)4/h5-9,14-17,25-26,35H,10-13H2,1-4H3/t25-,26+/m0/s1
InChIKey	InChI	1.03	YZFYPECRJZGSGJ-IZZNHLLZSA-N