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Summary Geometry Related PDB entries

A1IA2

Summary

Name:	(4~{a}~{R},8~{a}~{R})-6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]carbonyl-4,4~{a},5,7,8,8~{a}-hexahydropyrido[4,3-b][1,4]oxazin-3-one
Formula:	C21 H26 F3 N3 O3
Formal charge:	0
Formula weight:	425.445 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(4~{a}~{R},8~{a}~{R})-6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]carbonyl-4,4~{a},5,7,8,8~{a}-hexahydropyrido[4,3-b][1,4]oxazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H26F3N3O3/c22-21(23,24)16-3-1-14(2-4-16)11-15-5-8-26(9-6-15)20(29)27-10-7-18-17(12-27)25-19(28)13-30-18/h1-4,15,17-18H,5-13H2,(H,25,28)/t17-,18-/m1/s1
InChIKey	InChI	1.06	YUPLWIRVNVZRHU-QZTJIDSGSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1ccc(CC2CCN(CC2)C(=O)N3CC[C@H]4OCC(=O)N[C@@H]4C3)cc1
SMILES	CACTVS	3.385	FC(F)(F)c1ccc(CC2CCN(CC2)C(=O)N3CC[CH]4OCC(=O)N[CH]4C3)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CC2CCN(CC2)C(=O)N3CC[C@@H]4[C@@H](C3)NC(=O)CO4)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CC2CCN(CC2)C(=O)N3CCC4C(C3)NC(=O)CO4)C(F)(F)F

248942

PDB entries from 2026-02-11

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