ISDA: 9UD7

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EOY

IUPAC Name: 6-[(5-methylimidazol-1-yl)methyl]-3-phenyl-1H-pyridin-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c(Cn2ccnc2)ccc1-c1ccccc1

InChI: InChI=1S/C15H13N3O/c19-15-14(12-4-2-1-3-5-12)7-6-13(17-15)10-18-9-8-16-11-18/h1-9,11H,10H2,(H,17,19)

InChI Key: WGCLXIMICJZKKZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H15 N3 O

Molecular weight: 265.310

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	6-[(5-methylimidazol-1-yl)methyl]-3-phenyl-1~{H}-pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H15N3O/c1-12-9-17-11-19(12)10-14-7-8-15(16(20)18-14)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,18,20)
InChIKey	InChI	1.06	JSSURHYEZWJPIL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cncn1CC2=CC=C(C(=O)N2)c3ccccc3
SMILES	CACTVS	3.385	Cc1cncn1CC2=CC=C(C(=O)N2)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cncn1CC2=CC=C(C(=O)N2)c3ccccc3
SMILES	OpenEye OEToolkits	2.0.7	Cc1cncn1CC2=CC=C(C(=O)N2)c3ccccc3