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SummaryGeometryRelated PDB entries

QHI

Summary
Name:(4R)-6,8-dichloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:C19 H14 Cl2 N2 O2
Formal charge:0
Formula weight:373.233 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4R)-6,8-dichloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits2.0.7(4~{R})-6,8-bis(chloranyl)-~{N}-isoquinolin-4-yl-3,4-dihydro-2~{H}-chromene-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1cc(Cl)c2OCCC(c2c1)C(=O)Nc1cncc2ccccc21
InChIInChI1.06InChI=1S/C19H14Cl2N2O2/c20-12-7-15-14(5-6-25-18(15)16(21)8-12)19(24)23-17-10-22-9-11-3-1-2-4-13(11)17/h1-4,7-10,14H,5-6H2,(H,23,24)/t14-/m1/s1
InChIKeyInChI1.06UETIOCMJDODDEB-CQSZACIVSA-N
SMILES_CANONICALCACTVS3.385Clc1cc(Cl)c2OCC[C@@H](C(=O)Nc3cncc4ccccc34)c2c1
SMILESCACTVS3.385Clc1cc(Cl)c2OCC[CH](C(=O)Nc3cncc4ccccc34)c2c1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4Cl)Cl
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(cc4Cl)Cl

218853

PDB entries from 2024-04-24

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