ISDA: 8GTM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 0VI

IUPAC Name: 7-(4-bromanyl-2,6-dimethoxy-phenyl)-4,8-dimethyl-~{N},~{N}-bis[4,4,4-tris(fluoranyl)butyl]-1$l^{4},3,5,9-tetrazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2cnn3cncnc23)cc1

InChI: InChI=1S/C11H8N4/c1-2-4-9(5-3-1)10-6-14-15-8-12-7-13-11(10)15/h1-8H

InChI Key: FACFRNUKWYUBIC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H26 Br F6 N5 O2

Molecular weight: 598.379

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 0

Rotatable Bonds: 14

Heavy Atoms: 37

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	8-(4-bromanyl-2,6-dimethoxy-phenyl)-2,7-dimethyl-~{N},~{N}-bis[4,4,4-tris(fluoranyl)butyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H26BrF6N5O2/c1-13-18(19-16(36-3)11-15(24)12-17(19)37-4)20-31-14(2)32-21(35(20)33-13)34(9-5-7-22(25,26)27)10-6-8-23(28,29)30/h11-12H,5-10H2,1-4H3
InChIKey	InChI	1.06	HITMRJHMLLYUGE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(Br)cc(OC)c1c2c(C)nn3c(nc(C)nc23)N(CCCC(F)(F)F)CCCC(F)(F)F
SMILES	CACTVS	3.385	COc1cc(Br)cc(OC)c1c2c(C)nn3c(nc(C)nc23)N(CCCC(F)(F)F)CCCC(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c2nc(nc(n2n1)N(CCCC(F)(F)F)CCCC(F)(F)F)C)c3c(cc(cc3OC)Br)OC
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c2nc(nc(n2n1)N(CCCC(F)(F)F)CCCC(F)(F)F)C)c3c(cc(cc3OC)Br)OC

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