Structural Complex
Chemical ID: A1C5G
IUPAC Name: (10aS,13aS)-3-cyclobutyl-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(cnn1C1CCC1)OC[C@@H]1COC[C@H]1N2
InChI: InChI=1S/C16H20N6O2/c1-2-11(3-1)22-15-13(6-18-22)24-8-10-7-23-9-12(10)19-14-4-5-17-16(20-14)21-15/h4-6,10-12H,1-3,7-9H2,(H2,17,19,20,21)/t10-,12+/m0/s1
InChI Key: NOFYLHDBROUPMK-CMPLNLGQSA-N
Physiochemical Descriptor:
Formula: C18 H21 F3 N6 O2
Molecular weight: 410.394
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 2
Rotatable Bonds: 2
Heavy Atoms: 29
Systematic name
Program Version Descriptor
ACDLabs 14.52 (10aS,13aS)-3-cyclobutyl-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-cyclobutyl-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)nn3C1CCC1
InChI InChI 1.06 InChI=1S/C18H21F3N6O2/c1-9-14-16(27(26-9)11-3-2-4-11)25-17-22-5-12(18(19,20)21)15(24-17)23-13-8-28-6-10(13)7-29-14/h5,10-11,13H,2-4,6-8H2,1H3,(H2,22,23,24,25)/t10-,13+/m0/s1
InChIKey InChI 1.06 HXVUAPTXSYKFBA-GXFFZTMASA-N
SMILES_CANONICAL CACTVS 3.385 Cc1nn(C2CCC2)c3Nc4ncc(c(N[C@@H]5COC[C@H]5COc13)n4)C(F)(F)F
SMILES CACTVS 3.385 Cc1nn(C2CCC2)c3Nc4ncc(c(N[CH]5COC[CH]5COc13)n4)C(F)(F)F
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1c2c(n(n1)C3CCC3)Nc4ncc(c(n4)N[C@@H]5COC[C@H]5CO2)C(F)(F)F
SMILES OpenEye OEToolkits 3.1.0.0 Cc1c2c(n(n1)C3CCC3)Nc4ncc(c(n4)NC5COCC5CO2)C(F)(F)F
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