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JQA

Summary
Name:(4R,4aR,6R,8aR)-1-benzyloctahydro-2H-6,4-(epiminomethano)-3,1-benzoxazin-2-one
Formula:C16 H20 N2 O2
Formal charge:0
Formula weight:272.342 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4R,4aR,6R,8aR)-1-benzyloctahydro-2H-6,4-(epiminomethano)-3,1-benzoxazin-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N1CC4C2C(CCC1C2)N(Cc3ccccc3)C(=O)O4
InChIInChI1.03InChI=1S/C16H20N2O2/c19-16-18(10-11-4-2-1-3-5-11)14-7-6-12-8-13(14)15(20-16)9-17-12/h1-5,12-15,17H,6-10H2/t12-,13-,14-,15+/m1/s1
InChIKeyInChI1.03DCWMNVDOEGJMPZ-TUVASFSCSA-N
SMILES_CANONICALCACTVS3.385O=C1O[C@H]2CN[C@@H]3CC[C@H]([C@H]2C3)N1Cc4ccccc4
SMILESCACTVS3.385O=C1O[CH]2CN[CH]3CC[CH]([CH]2C3)N1Cc4ccccc4
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(cc1)CN2[C@@H]3CC[C@@H]4C[C@H]3[C@H](CN4)OC2=O
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)CN2C3CCC4CC3C(CN4)OC2=O

218853

PDB entries from 2024-04-24

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