ISDA: 10HY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C5F

IUPAC Name: (11R)-8-chloro-3,11-dimethyl-2-(oxan-4-yl)-2,4,10,11,12,13-hexahydro-9,5-(azeno)pyrazolo[3,4-b][1,4,6,10]oxatriazacyclotridecine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc2nc(n1)Nc1cn(C3CCOCC3)nc1OCCCN2

InChI: InChI=1S/C15H20N6O2/c1-5-16-13-2-6-17-15(19-13)18-12-10-21(20-14(12)23-7-1)11-3-8-22-9-4-11/h2,6,10-11H,1,3-5,7-9H2,(H2,16,17,18,19)

InChI Key: DNGPLIICFUGJED-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H23 Cl N6 O2

Molecular weight: 378.857

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(11R)-8-chloro-3,11-dimethyl-2-(oxan-4-yl)-2,4,10,11,12,13-hexahydro-9,5-(azeno)pyrazolo[3,4-b][1,4,6,10]oxatriazacyclotridecine
OpenEye OEToolkits	3.1.0.0	(11~{R})-14-chloranyl-4,11-dimethyl-5-(oxan-4-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.0^{3,7}]heptadeca-1(17),3,6,13,15-pentaene

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1cnc2Nc3c(nn(C4CCOCC4)c3C)OCCC(C)Nc1n2
InChI	InChI	1.06	InChI=1S/C17H23ClN6O2/c1-10-3-8-26-16-14(21-17-19-9-13(18)15(20-10)22-17)11(2)24(23-16)12-4-6-25-7-5-12/h9-10,12H,3-8H2,1-2H3,(H2,19,20,21,22)/t10-/m1/s1
InChIKey	InChI	1.06	MHIVIDVKOKUVET-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CCOc2nn(C3CCOCC3)c(C)c2Nc4ncc(Cl)c(N1)n4
SMILES	CACTVS	3.385	C[CH]1CCOc2nn(C3CCOCC3)c(C)c2Nc4ncc(Cl)c(N1)n4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c2c(nn1C3CCOCC3)OCC[C@H](Nc4c(cnc(n4)N2)Cl)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c2c(nn1C3CCOCC3)OCCC(Nc4c(cnc(n4)N2)Cl)C

Chemical Database Mapping

Database	Reference ID
PubChem	137418445
SureChEMBL	SCHEMBL20652340