ISDA: 9NTZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1B1S

IUPAC Name: (6R,8M)-8-(2-ethoxyquinolin-6-yl)-5,5-dimethyl-2-oxo-1,2,4,5-tetrahydropyrazolo[5,1-d][1,3,5]oxadiazepine-9-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1Nc2cc(-c3ccc4ncccc4c3)nn2CCO1

InChI: InChI=1S/C15H12N4O2/c20-15-17-14-9-13(18-19(14)6-7-21-15)11-3-4-12-10(8-11)2-1-5-16-12/h1-5,8-9H,6-7H2,(H,17,20)

InChI Key: OUEOBECIPWHNBI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H21 N5 O4

Molecular weight: 395.412

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(6R,8M)-8-(2-ethoxyquinolin-6-yl)-5,5-dimethyl-2-oxo-1,2,4,5-tetrahydropyrazolo[5,1-d][1,3,5]oxadiazepine-9-carboxamide
OpenEye OEToolkits	3.1.0.0	8-(2-ethoxyquinolin-6-yl)-5,5-dimethyl-2-oxidanylidene-1,4-dihydropyrazolo[5,1-d][1,3,5]oxadiazepine-9-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC(=O)c1c2NC(=O)OCC(C)(C)n2nc1c1cc2ccc(OCC)nc2cc1
InChI	InChI	1.06	InChI=1S/C20H21N5O4/c1-4-28-14-8-6-11-9-12(5-7-13(11)22-14)16-15(17(21)26)18-23-19(27)29-10-20(2,3)25(18)24-16/h5-9H,4,10H2,1-3H3,(H2,21,26)(H,23,27)
InChIKey	InChI	1.06	CWDPDKXUESWXBN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccc2cc(ccc2n1)c3nn4c(NC(=O)OCC4(C)C)c3C(N)=O
SMILES	CACTVS	3.385	CCOc1ccc2cc(ccc2n1)c3nn4c(NC(=O)OCC4(C)C)c3C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCOc1ccc2cc(ccc2n1)c3c(c4n(n3)C(COC(=O)N4)(C)C)C(=O)N
SMILES	OpenEye OEToolkits	3.1.0.0	CCOc1ccc2cc(ccc2n1)c3c(c4n(n3)C(COC(=O)N4)(C)C)C(=O)N