ISDA: 9V9M

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EQ4

IUPAC Name: AZD8186

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1cc(N2CCOCC2)oc2c(CNc3ccccc3)cccc12

InChI: InChI=1S/C20H20N2O3/c23-18-13-19(22-9-11-24-12-10-22)25-20-15(5-4-8-17(18)20)14-21-16-6-2-1-3-7-16/h1-8,13,21H,9-12,14H2

InChI Key: TYFQGZQIRLVUQG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H25 F2 N3 O4

Molecular weight: 457.470

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	8-[(1~{R})-1-[[3,5-bis(fluoranyl)phenyl]amino]ethyl]-~{N},~{N}-dimethyl-2-morpholin-4-yl-4-oxidanylidene-chromene-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H25F2N3O4/c1-14(27-18-11-16(25)10-17(26)12-18)19-8-15(24(31)28(2)3)9-20-21(30)13-22(33-23(19)20)29-4-6-32-7-5-29/h8-14,27H,4-7H2,1-3H3/t14-/m1/s1
InChIKey	InChI	1.06	LMJFJIDLEAWOQJ-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Nc1cc(F)cc(F)c1)c2cc(cc3C(=O)C=C(Oc23)N4CCOCC4)C(=O)N(C)C
SMILES	CACTVS	3.385	C[CH](Nc1cc(F)cc(F)c1)c2cc(cc3C(=O)C=C(Oc23)N4CCOCC4)C(=O)N(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](c1cc(cc2c1OC(=CC2=O)N3CCOCC3)C(=O)N(C)C)Nc4cc(cc(c4)F)F
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cc(cc2c1OC(=CC2=O)N3CCOCC3)C(=O)N(C)C)Nc4cc(cc(c4)F)F

Chemical Database Mapping