ISDA: 8UOH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: X4W

IUPAC Name: (6P)-6-[(4S)-imidazo[1,2-a]pyridin-3-yl]-4-[(1R)-1-phenylethyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1COc2ccc(-c3cnc4ccccn34)nc2N1Cc1ccccc1

InChI: InChI=1S/C21H16N4O2/c26-20-14-27-18-10-9-16(17-12-22-19-8-4-5-11-24(17)19)23-21(18)25(20)13-15-6-2-1-3-7-15/h1-12H,13-14H2

InChI Key: WFSUPGQBMXEDEH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H18 N4 O2

Molecular weight: 370.404

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(6P)-6-[(4S)-imidazo[1,2-a]pyridin-3-yl]-4-[(1R)-1-phenylethyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
OpenEye OEToolkits	2.0.7	6-imidazo[1,2-a]pyridin-3-yl-4-[(1~{R})-1-phenylethyl]pyrido[3,2-b][1,4]oxazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(N1c2nc(ccc2OCC1=O)c1cnc2ccccn21)c1ccccc1
InChI	InChI	1.06	InChI=1S/C22H18N4O2/c1-15(16-7-3-2-4-8-16)26-21(27)14-28-19-11-10-17(24-22(19)26)18-13-23-20-9-5-6-12-25(18)20/h2-13,15H,14H2,1H3/t15-/m1/s1
InChIKey	InChI	1.06	SYVMVOGMTMPBEH-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](N1C(=O)COc2ccc(nc12)c3cnc4ccccn34)c5ccccc5
SMILES	CACTVS	3.385	C[CH](N1C(=O)COc2ccc(nc12)c3cnc4ccccn34)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](c1ccccc1)N2c3c(ccc(n3)c4cnc5n4cccc5)OCC2=O
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccccc1)N2c3c(ccc(n3)c4cnc5n4cccc5)OCC2=O