5H5

(2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide

Created:	2015-09-24
Last modified:	2020-06-05

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4 entries where 5H5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	1
Bond Count	53
Aromatic Bond Count	16

2D diagram of 5H5

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Chemical Component Summary
Name	(2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide
Synonyms	GDC-0326
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide
Formula	C₁₉ H₂₂ N₆ O₃
Molecular Weight	382.416
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(C(C)Oc4ccc3c1n(cc(n1)c2n(C(C)C)ncn2)CCOc3c4)N
SMILES	CACTVS	3.385	CC(C)n1ncnc1c2cn3CCOc4cc(O[CH](C)C(N)=O)ccc4c3n2
SMILES	OpenEye OEToolkits	1.9.2	CC(C)n1c(ncn1)c2cn3c(n2)-c4ccc(cc4OCC3)OC(C)C(=O)N
Canonical SMILES	CACTVS	3.385	CC(C)n1ncnc1c2cn3CCOc4cc(O[C@@H](C)C(N)=O)ccc4c3n2
Canonical SMILES	OpenEye OEToolkits	1.9.2	C[C@@H](C(=O)N)Oc1ccc-2c(c1)OCCn3c2nc(c3)c4ncnn4C(C)C
InChI	InChI	1.03	InChI=1S/C19H22N6O3/c1-11(2)25-19(21-10-22-25)15-9-24-6-7-27-16-8-13(28-12(3)17(20)26)4-5-14(16)18(24)23-15/h4-5,8-12H,6-7H2,1-3H3,(H2,20,26)/t12-/m0/s1
InChIKey	InChI	1.03	SIKYDKLGPWRPMZ-LBPRGKRZSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3771364
PubChem	58204997
ChEMBL	CHEMBL3771364

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