ISDA: 22BG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EY8

IUPAC Name: Azetukalner

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(N2CCc3ccccc3C2)cc1

InChI: InChI=1S/C15H15N/c1-2-8-15(9-3-1)16-11-10-13-6-4-5-7-14(13)12-16/h1-9H,10-12H2

InChI Key: ONQBUHWENXKHHP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H29 F N2 O

Molecular weight: 368.488

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[4-(6-fluoranyl-3,4-dihydro-1~{H}-isoquinolin-2-yl)-2,6-dimethyl-phenyl]-3,3-dimethyl-butanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H29FN2O/c1-15-10-20(11-16(2)22(15)25-21(27)13-23(3,4)5)26-9-8-17-12-19(24)7-6-18(17)14-26/h6-7,10-12H,8-9,13-14H2,1-5H3,(H,25,27)
InChIKey	InChI	1.06	FJNPZKZPWVVSON-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(cc(C)c1NC(=O)CC(C)(C)C)N2CCc3cc(F)ccc3C2
SMILES	CACTVS	3.385	Cc1cc(cc(C)c1NC(=O)CC(C)(C)C)N2CCc3cc(F)ccc3C2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1NC(=O)CC(C)(C)C)C)N2CCc3cc(ccc3C2)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1NC(=O)CC(C)(C)C)C)N2CCc3cc(ccc3C2)F

Chemical Database Mapping