ISDA: 9PSR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CK9

IUPAC Name: methyl 4-[(2-methyl-6,7-dihydro-1H-[1,4]dioxino[2,3-f][1,3]benzimidazol-1-yl)methyl]benzoate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cn2cnc3cc4c(cc32)OCCO4)cc1

InChI: InChI=1S/C16H14N2O2/c1-2-4-12(5-3-1)10-18-11-17-13-8-15-16(9-14(13)18)20-7-6-19-15/h1-5,8-9,11H,6-7,10H2

InChI Key: SDHIDDKORZZZJI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H18 N2 O4

Molecular weight: 338.357

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	methyl 4-[(2-methyl-6,7-dihydro-1H-[1,4]dioxino[2,3-f][1,3]benzimidazol-1-yl)methyl]benzoate
OpenEye OEToolkits	3.1.0.0	methyl 4-[(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(OC)c1ccc(cc1)Cn1c2cc3OCCOc3cc2nc1C
InChI	InChI	1.06	InChI=1S/C19H18N2O4/c1-12-20-15-9-17-18(25-8-7-24-17)10-16(15)21(12)11-13-3-5-14(6-4-13)19(22)23-2/h3-6,9-10H,7-8,11H2,1-2H3
InChIKey	InChI	1.06	VIHGYPAJQZLOKO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1ccc(Cn2c(C)nc3cc4OCCOc4cc23)cc1
SMILES	CACTVS	3.385	COC(=O)c1ccc(Cn2c(C)nc3cc4OCCOc4cc23)cc1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1nc2cc3c(cc2n1Cc4ccc(cc4)C(=O)OC)OCCO3
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1nc2cc3c(cc2n1Cc4ccc(cc4)C(=O)OC)OCCO3