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9G3

Summary
Name:7-chloro-6-fluoro-3-{2-oxo-3-[(2S)-piperidin-2-yl]propyl}quinazolin-4(3H)-one
Formula:C16 H17 Cl F N3 O2
Formal charge:0
Formula weight:337.776 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.017-chloro-6-fluoro-3-{2-oxo-3-[(2S)-piperidin-2-yl]propyl}quinazolin-4(3H)-one
OpenEye OEToolkits2.0.67-chloranyl-6-fluoranyl-3-[2-oxidanylidene-3-[(2~{S})-piperidin-2-yl]propyl]quinazolin-4-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(F)c(Cl)cc2c(c1)C(=O)N(C=N2)CC(=O)CC3NCCCC3
InChIInChI1.03InChI=1S/C16H17ClFN3O2/c17-13-7-15-12(6-14(13)18)16(23)21(9-20-15)8-11(22)5-10-3-1-2-4-19-10/h6-7,9-10,19H,1-5,8H2/t10-/m0/s1
InChIKeyInChI1.03LZMOBHASNVDDQN-JTQLQIEISA-N
SMILES_CANONICALCACTVS3.385Fc1cc2C(=O)N(CC(=O)C[C@@H]3CCCCN3)C=Nc2cc1Cl
SMILESCACTVS3.385Fc1cc2C(=O)N(CC(=O)C[CH]3CCCCN3)C=Nc2cc1Cl
SMILES_CANONICALOpenEye OEToolkits2.0.6c1c2c(cc(c1F)Cl)N=CN(C2=O)CC(=O)C[C@@H]3CCCCN3
SMILESOpenEye OEToolkits2.0.6c1c2c(cc(c1F)Cl)N=CN(C2=O)CC(=O)CC3CCCCN3

218853

PDB entries from 2024-04-24

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