8K7

1-(3-HYDROXYAZETIDIN-1-YL)-2-[(2S,5R)-2-(4-FLUOROPHENYL)-5-METHOXYADAMANTAN-2-YL]ETHAN-1-ONE

Created:	2017-02-10
Last modified:	2017-11-01

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1 entries where 8K7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	2
Bond Count	59
Aromatic Bond Count	6

2D diagram of 8K7

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Chemical Component Summary
Name	1-(3-HYDROXYAZETIDIN-1-YL)-2-[(2S,5R)-2-(4-FLUOROPHENYL)-5-METHOXYADAMANTAN-2-YL]ETHAN-1-ONE
Systematic Name (OpenEye OEToolkits)	2-[(1~{R},3~{S})-2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-oxidanylazetidin-1-yl)ethanone
Formula	C₂₂ H₂₈ F N O₃
Molecular Weight	373.461
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(ccc1C3(CC(N2CC(O)C2)=O)C4CC5CC3CC(C4)(C5)OC)F
SMILES	CACTVS	3.385	COC12CC3C[CH](C1)[C](CC(=O)N4C[CH](O)C4)([CH](C3)C2)c5ccc(F)cc5
SMILES	OpenEye OEToolkits	2.0.6	COC12CC3CC(C1)C(C(C3)C2)(CC(=O)N4CC(C4)O)c5ccc(cc5)F
Canonical SMILES	CACTVS	3.385	COC12CC3C[C@@H](C1)[C@@](CC(=O)N4C[C@H](O)C4)([C@H](C3)C2)c5ccc(F)cc5
Canonical SMILES	OpenEye OEToolkits	2.0.6	COC12C[C@H]3CC(C1)C[C@@H](C2)C3(CC(=O)N4CC(C4)O)c5ccc(cc5)F
InChI	InChI	1.03	InChI=1S/C22H28FNO3/c1-27-21-8-14-6-16(9-21)22(17(7-14)10-21,15-2-4-18(23)5-3-15)11-20(26)24-12-19(25)13-24/h2-5,14,16-17,19,25H,6-13H2,1H3/t14-,16-,17+,21-,22-
InChIKey	InChI	1.03	AVSPWVIWVZFZOT-GREYGWINSA-N

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