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Summary Geometry Related PDB entries

QP6

Summary

Name:	(4S)-6,8-difluoro-N-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:	C20 H16 F2 N2 O3
Formal charge:	0
Formula weight:	370.349 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-6,8-difluoro-N-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{S})-6,8-bis(fluoranyl)-~{N}-isoquinolin-4-yl-4-methoxy-2,3-dihydrochromene-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cc(F)c2OCCC(OC)(c2c1)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C20H16F2N2O3/c1-26-20(6-7-27-18-15(20)8-13(21)9-16(18)22)19(25)24-17-11-23-10-12-4-2-3-5-14(12)17/h2-5,8-11H,6-7H2,1H3,(H,24,25)/t20-/m0/s1
InChIKey	InChI	1.06	RMXNRMBUTBCRQX-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	CO[C@]1(CCOc2c(F)cc(F)cc12)C(=O)Nc3cncc4ccccc34
SMILES	CACTVS	3.385	CO[C]1(CCOc2c(F)cc(F)cc12)C(=O)Nc3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CO[C@]1(CCOc2c1cc(cc2F)F)C(=O)Nc3cncc4c3cccc4
SMILES	OpenEye OEToolkits	2.0.7	COC1(CCOc2c1cc(cc2F)F)C(=O)Nc3cncc4c3cccc4

222415

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