Structural Complex
Chemical ID: A1C5H
IUPAC Name: (10aS,13aS)-3-cyclopropyl-1-methyl-8-(trifluoromethyl)-3,4,10a,11,13a,14-hexahydro-10H,13H-9,5-(azeno)furo[3,4-k]pyrazolo[4,3-b][1,4,6,10]oxatriazacyclotridecine
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1cc2nc(n1)Nc1c(cnn1C1CC1)OC[C@@H]1COC[C@H]1N2
InChI: InChI=1S/C15H18N6O2/c1-2-10(1)21-14-12(5-17-21)23-7-9-6-22-8-11(9)18-13-3-4-16-15(19-13)20-14/h3-5,9-11H,1-2,6-8H2,(H2,16,18,19,20)/t9-,11+/m0/s1
InChI Key: CRELXHRQYJKGCK-GXSJLCMTSA-N
Physiochemical Descriptor:
Formula: C17 H19 F3 N6 O2
Molecular weight: 396.367
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 2
Rotatable Bonds: 2
Heavy Atoms: 28
Systematic name
Program Version Descriptor
ACDLabs 14.52 (10aS,13aS)-3-cyclopropyl-1-methyl-8-(trifluoromethyl)-3,4,10a,11,13a,14-hexahydro-10H,13H-9,5-(azeno)furo[3,4-k]pyrazolo[4,3-b][1,4,6,10]oxatriazacyclotridecine
OpenEye OEToolkits 3.1.0.0 (10~{S},14~{S})-4-cyclopropyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.0^{3,7}.0^{10,14}]icosa-1(20),3(7),5,16,18-pentaene
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 FC(F)(F)c1cnc2Nc3c(OCC4COCC4Nc1n2)c(C)nn3C1CC1
InChI InChI 1.06 InChI=1S/C17H19F3N6O2/c1-8-13-15(26(25-8)10-2-3-10)24-16-21-4-11(17(18,19)20)14(23-16)22-12-7-27-5-9(12)6-28-13/h4,9-10,12H,2-3,5-7H2,1H3,(H2,21,22,23,24)/t9-,12+/m0/s1
InChIKey InChI 1.06 DVQWRJICPNPVFF-JOYOIKCWSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1nn(C2CC2)c3Nc4ncc(c(N[C@@H]5COC[C@H]5COc13)n4)C(F)(F)F
SMILES CACTVS 3.385 Cc1nn(C2CC2)c3Nc4ncc(c(N[CH]5COC[CH]5COc13)n4)C(F)(F)F
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1c2c(n(n1)C3CC3)Nc4ncc(c(n4)N[C@@H]5COC[C@H]5CO2)C(F)(F)F
SMILES OpenEye OEToolkits 3.1.0.0 Cc1c2c(n(n1)C3CC3)Nc4ncc(c(n4)NC5COCC5CO2)C(F)(F)F
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