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QS3 : Summary

Code

QS3

One-letter code

X

Molecule name

(1'M,4S)-6-chloro-1'-(isoquinolin-4-yl)-3'-methyl-2,3-dihydrospiro[[1]benzopyran-4,4'-imidazolidine]-2',5'-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (1'M,4S)-6-chloro-1'-(isoquinolin-4-yl)-3'-methyl-2,3-dihydrospiro[[1]benzopyran-4,4'-imidazolidine]-2',5'-dione
OpenEye OEToolkits 2.0.7 (4~{S})-6-chloranyl-3'-isoquinolin-4-yl-1'-methyl-spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione

Formula

C21 H16 Cl N3 O3

Formal charge

0

Molecular weight

393.823 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc2OCCC3(C(=O)N(C(=O)N3C)c3cncc4ccccc43)c2c1
SMILES CACTVS 3.385 CN1C(=O)N(C(=O)[C]12CCOc3ccc(Cl)cc23)c4cncc5ccccc45
SMILES OpenEye OEToolkits 2.0.7 CN1C(=O)N(C(=O)C12CCOc3c2cc(cc3)Cl)c4cncc5c4cccc5
Canonical SMILES CACTVS 3.385 CN1C(=O)N(C(=O)[C@@]12CCOc3ccc(Cl)cc23)c4cncc5ccccc45
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1C(=O)N(C(=O)[C@@]12CCOc3c2cc(cc3)Cl)c4cncc5c4cccc5

IUPAC InChI

InChI=1S/C21H16ClN3O3/c1-24-20(27)25(17-12-23-11-13-4-2-3-5-15(13)17)19(26)21(24)8-9-28-18-7-6-14(22)10-16(18)21/h2-7,10-12H,8-9H2,1H3/t21-/m0/s1

IUPAC InChI key

JBTXEVNTEFVYSG-NRFANRHFSA-N
QS3

wwPDB Information

Atom count

44 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-21

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned