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SummaryGeometryRelated PDB entries

RK1

Summary
Name:(7R)-N-benzyl-1,7-diethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine-7-carboxamide
Formula:C17 H25 N3 O
Formal charge:0
Formula weight:287.4 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(7R)-N-benzyl-1,7-diethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine-7-carboxamide
OpenEye OEToolkits2.0.6(5~{R})-4,5-diethyl-~{N}-(phenylmethyl)-3,6-dihydro-2~{H}-1,4-diazepine-5-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(C1(CC=NCCN1CC)C(=O)NCc2ccccc2)C
InChIInChI1.03InChI=1S/C17H25N3O/c1-3-17(10-11-18-12-13-20(17)4-2)16(21)19-14-15-8-6-5-7-9-15/h5-9,11H,3-4,10,12-14H2,1-2H3,(H,19,21)/t17-/m1/s1
InChIKeyInChI1.03ZQBDTUTZFRWAGO-QGZVFWFLSA-N
SMILES_CANONICALCACTVS3.385CCN1CCN=CC[C@]1(CC)C(=O)NCc2ccccc2
SMILESCACTVS3.385CCN1CCN=CC[C]1(CC)C(=O)NCc2ccccc2
SMILES_CANONICALOpenEye OEToolkits2.0.6CC[C@@]1(CC=NCCN1CC)C(=O)NCc2ccccc2
SMILESOpenEye OEToolkits2.0.6CCC1(CC=NCCN1CC)C(=O)NCc2ccccc2

222415

數據於2024-07-10公開中

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