ISDA: 12XP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DEH

IUPAC Name: 8-[(6,6-dimethylhepta-2,4-diyn-1-yl)(methyl)amino]-2H-1,4-benzoxazin-3(4H)-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1COc2ccccc2N1

InChI: InChI=1S/C8H7NO2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)

InChI Key: QRCGFTXRXYMJOS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H20 N2 O2

Molecular weight: 296.364

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	8-[(6,6-dimethylhepta-2,4-diyn-1-yl)(methyl)amino]-2H-1,4-benzoxazin-3(4H)-one
OpenEye OEToolkits	3.1.0.0	8-[6,6-dimethylhepta-2,4-diynyl(methyl)amino]-4~{H}-1,4-benzoxazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(C)C#CC#CCN(C)c1cccc2NC(=O)COc12
InChI	InChI	1.06	InChI=1S/C18H20N2O2/c1-18(2,3)11-6-5-7-12-20(4)15-10-8-9-14-17(15)22-13-16(21)19-14/h8-10H,12-13H2,1-4H3,(H,19,21)
InChIKey	InChI	1.06	JXKYUXXRAJKNAS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(CC#CC#CC(C)(C)C)c1cccc2NC(=O)COc12
SMILES	CACTVS	3.385	CN(CC#CC#CC(C)(C)C)c1cccc2NC(=O)COc12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)(C)C#CC#CCN(C)c1cccc2c1OCC(=O)N2
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(C)C#CC#CCN(C)c1cccc2c1OCC(=O)N2