ISDA: 9T88

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JUH

IUPAC Name: ~{N}-[4-[2-[4-(2-fluoranyl-3-methoxy-phenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxy-propanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(N2CCN(CCC3CCCCC3)CC2)cc1

InChI: InChI=1S/C18H28N2/c1-3-7-17(8-4-1)11-12-19-13-15-20(16-14-19)18-9-5-2-6-10-18/h2,5-6,9-10,17H,1,3-4,7-8,11-16H2

InChI Key: KNQLNIUYXLZCGS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H36 F N3 O3

Molecular weight: 421.549

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 11

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[4-[2-[4-(2-fluoranyl-3-methoxy-phenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxy-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H36FN3O3/c1-29-17-11-22(28)25-19-8-6-18(7-9-19)10-12-26-13-15-27(16-14-26)20-4-3-5-21(30-2)23(20)24/h3-5,18-19H,6-17H2,1-2H3,(H,25,28)/t18-,19-
InChIKey	InChI	1.06	SVPFZRJDQVOOKQ-WGSAOQKQSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCC(=O)N[C@@H]1CC[C@H](CC1)CCN2CCN(CC2)c3cccc(OC)c3F
SMILES	CACTVS	3.385	COCCC(=O)N[CH]1CC[CH](CC1)CCN2CCN(CC2)c3cccc(OC)c3F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COCCC(=O)NC1CCC(CC1)CCN2CCN(CC2)c3cccc(c3F)OC
SMILES	OpenEye OEToolkits	2.0.7	COCCC(=O)NC1CCC(CC1)CCN2CCN(CC2)c3cccc(c3F)OC