ISDA: 9PMZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CI6

IUPAC Name: Icotinib

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)cc1

InChI: InChI=1S/C20H21N3O4/c1-2-4-15(5-3-1)23-20-16-12-18-19(13-17(16)21-14-22-20)27-11-9-25-7-6-24-8-10-26-18/h1-5,12-14H,6-11H2,(H,21,22,23)

InChI Key: JAPXGZSPBGHFLE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H21 N3 O4

Molecular weight: 391.420

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-(3-ethynylphenyl)-7,8,10,11,13,14-hexahydro[1,4,7,10]tetraoxacyclododecino[2,3-g]quinazolin-4-amine
OpenEye OEToolkits	3.1.0.0	~{N}-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.0^{14,19}]icosa-1(12),13,15,17,19-pentaen-18-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	C#Cc1cc(ccc1)Nc1ncnc2cc3OCCOCCOCCOc3cc21
InChI	InChI	1.06	InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25)
InChIKey	InChI	1.06	QQLKULDARVNMAL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C#Cc1cccc(Nc2ncnc3cc4OCCOCCOCCOc4cc23)c1
SMILES	CACTVS	3.385	C#Cc1cccc(Nc2ncnc3cc4OCCOCCOCCOc4cc23)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C#Cc1cccc(c1)Nc2c3cc4c(cc3ncn2)OCCOCCOCCO4
SMILES	OpenEye OEToolkits	3.1.0.0	C#Cc1cccc(c1)Nc2c3cc4c(cc3ncn2)OCCOCCOCCO4

Chemical Database Mapping