ISDA: 9XRO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ER4

IUPAC Name: 2-azanyl-1-[6-[2-azanyl-5-(3-methylpyridin-4-yl)-1H-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-propan-1-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(-c2[nH]cnc2-c2ccc3c(c2)NCCO3)ccn1

InChI: InChI=1S/C16H14N4O/c1-2-14-13(18-7-8-21-14)9-12(1)16-15(19-10-20-16)11-3-5-17-6-4-11/h1-6,9-10,18H,7-8H2,(H,19,20)

InChI Key: APUFSKFOWBYEAC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H24 N6 O2

Molecular weight: 392.454

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 8

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-azanyl-1-[6-[2-azanyl-5-(3-methylpyridin-4-yl)-1~{H}-imidazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H24N6O2/c1-12-11-24-7-6-14(12)18-17(25-20(22)26-18)13-4-5-16-15(10-13)27(8-9-29-16)19(28)21(2,3)23/h4-7,10-11H,8-9,23H2,1-3H3,(H3,22,25,26)
InChIKey	InChI	1.06	JPOVQSBUKRMDME-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cnccc1c2[nH]c(N)nc2c3ccc4OCCN(C(=O)C(C)(C)N)c4c3
SMILES	CACTVS	3.385	Cc1cnccc1c2[nH]c(N)nc2c3ccc4OCCN(C(=O)C(C)(C)N)c4c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cnccc1c2c(nc([nH]2)N)c3ccc4c(c3)N(CCO4)C(=O)C(C)(C)N
SMILES	OpenEye OEToolkits	2.0.7	Cc1cnccc1c2c(nc([nH]2)N)c3ccc4c(c3)N(CCO4)C(=O)C(C)(C)N

Chemical Database Mapping

Database	Reference ID
PubChem	166107891