ISDA: 43FX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1L5L

IUPAC Name: quabodepistat

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCc2c(cccc2OCC2CCN(c3ccccc3)CC2)N1

InChI: InChI=1S/C21H24N2O2/c24-21-10-9-18-19(22-21)7-4-8-20(18)25-15-16-11-13-23(14-12-16)17-5-2-1-3-6-17/h1-8,16H,9-15H2,(H,22,24)

InChI Key: KVOQLYLUHBIECF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H20 Cl F3 N2 O4

Molecular weight: 456.843

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-[[(3~{R},4~{R})-1-[4-chloranyl-2,6-bis(fluoranyl)phenyl]-3,4-bis(oxidanyl)piperidin-4-yl]methoxy]-8-fluoranyl-3,4-dihydro-1~{H}-quinolin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H20ClF3N2O4/c22-11-7-14(24)20(15(25)8-11)27-6-5-21(30,17(28)9-27)10-31-16-3-2-13(23)19-12(16)1-4-18(29)26-19/h2-3,7-8,17,28,30H,1,4-6,9-10H2,(H,26,29)/t17-,21-/m1/s1
InChIKey	InChI	1.06	XZISSTDXPBUCJA-DYESRHJHSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@H]1CN(CC[C@@]1(O)COc2ccc(F)c3NC(=O)CCc23)c4c(F)cc(Cl)cc4F
SMILES	CACTVS	3.385	O[CH]1CN(CC[C]1(O)COc2ccc(F)c3NC(=O)CCc23)c4c(F)cc(Cl)cc4F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c2c(c1OC[C@@]3(CCN(C[C@H]3O)c4c(cc(cc4F)Cl)F)O)CCC(=O)N2)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c2c(c1OCC3(CCN(CC3O)c4c(cc(cc4F)Cl)F)O)CCC(=O)N2)F