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SummaryGeometryRelated PDB entries

6F9

Summary
Name:7-(3,5-dimethoxyphenyl)-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
Formula:C27 H35 N3 O5
Formal charge:0
Formula weight:481.584 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.017-(3,5-dimethoxyphenyl)-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
OpenEye OEToolkits2.0.47-(3,5-dimethoxyphenyl)-~{N}-[(3~{S})-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2~{H}-1,4-benzoxazepine-9-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O(c4cc(cc(c1cc3c(c(c1)C(NC2CN(C)CCC2)=O)OCCN(C3)C(=O)CC)c4)OC)C
InChIInChI1.03InChI=1S/C27H35N3O5/c1-5-25(31)30-9-10-35-26-20(16-30)11-18(19-12-22(33-3)15-23(13-19)34-4)14-24(26)27(32)28-21-7-6-8-29(2)17-21/h11-15,21H,5-10,16-17H2,1-4H3,(H,28,32)/t21-/m0/s1
InChIKeyInChI1.03CUJLWYCUPPPASA-NRFANRHFSA-N
SMILES_CANONICALCACTVS3.385CCC(=O)N1CCOc2c(C1)cc(cc2C(=O)N[C@H]3CCCN(C)C3)c4cc(OC)cc(OC)c4
SMILESCACTVS3.385CCC(=O)N1CCOc2c(C1)cc(cc2C(=O)N[CH]3CCCN(C)C3)c4cc(OC)cc(OC)c4
SMILES_CANONICALOpenEye OEToolkits2.0.4CCC(=O)N1CCOc2c(cc(cc2C(=O)N[C@H]3CCCN(C3)C)c4cc(cc(c4)OC)OC)C1
SMILESOpenEye OEToolkits2.0.4CCC(=O)N1CCOc2c(cc(cc2C(=O)NC3CCCN(C3)C)c4cc(cc(c4)OC)OC)C1

226262

PDB entries from 2024-10-16

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