Structural Complex
Chemical ID: A1I0H
IUPAC Name: (5~{R},6~{S},8~{R})-3,5,6-tris(fluoranyl)-8-[(1~{S},2~{R})-2-fluoranyl-7-methylsulfonyl-1-oxidanyl-2,3-dihydro-1~{H}-inden-4-yl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc2c(c1)CCC[C@@H]2c1cccc2c1CCC2
InChI: InChI=1S/C19H20/c1-2-10-16-14(6-1)8-4-12-18(16)19-13-5-9-15-7-3-11-17(15)19/h1-2,5-6,9-10,13,18H,3-4,7-8,11-12H2/t18-/m0/s1
InChI Key: NKHFMYOIKRKHAE-SFHVURJKSA-N
Physiochemical Descriptor:
Formula: C21 H17 F4 N O3 S
Molecular weight: 439.423
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 1
Rotatable Bonds: 4
Heavy Atoms: 30
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (5~{R},6~{S},8~{R})-3,5,6-tris(fluoranyl)-8-[(1~{S},2~{R})-2-fluoranyl-7-methylsulfonyl-1-oxidanyl-2,3-dihydro-1~{H}-inden-4-yl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C21H17F4NO3S/c1-30(28,29)17-3-2-11(13-7-16(24)21(27)19(13)17)12-6-15(23)20(25)14-5-10(22)4-9(8-26)18(12)14/h2-5,12,15-16,20-21,27H,6-7H2,1H3/t12?,15-,16+,20+,21?/m0/s1
InChIKey InChI 1.06 KHBHHNNBNHHGPE-VWMDDZALSA-N
SMILES_CANONICAL CACTVS 3.385 C[S](=O)(=O)c1ccc([C@H]2C[C@H](F)[C@H](F)c3cc(F)cc(C#N)c23)c4C[C@@H](F)[C@@H](O)c14
SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc([CH]2C[CH](F)[CH](F)c3cc(F)cc(C#N)c23)c4C[CH](F)[CH](O)c14
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CS(=O)(=O)c1ccc(c2c1[C@@H]([C@@H](C2)F)O)[C@H]3C[C@@H]([C@@H](c4c3c(cc(c4)F)C#N)F)F
SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)c1ccc(c2c1C(C(C2)F)O)C3CC(C(c4c3c(cc(c4)F)C#N)F)F
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