Structural Complex
Chemical ID: A1DCC
IUPAC Name: 6-{[(3,3-difluoropropyl)amino]methyl}-2-(3-{3-[(R)-fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl]oxetan-3-yl}phenyl)-4-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1c2ccccc2CN1c1cccc(C2(Cc3nnc[nH]3)COC2)c1
InChI: InChI=1S/C20H18N4O2/c25-19-17-7-2-1-4-14(17)10-24(19)16-6-3-5-15(8-16)20(11-26-12-20)9-18-21-13-22-23-18/h1-8,13H,9-12H2,(H,21,22,23)
InChI Key: WBOVAXWAYNTMSF-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C26 H25 F6 N5 O2
Molecular weight: 553.499
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 1
Rotatable Bonds: 10
Heavy Atoms: 39
Systematic name
Program Version Descriptor
ACDLabs 14.52 6-{[(3,3-difluoropropyl)amino]methyl}-2-(3-{3-[(R)-fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl]oxetan-3-yl}phenyl)-4-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one
OpenEye OEToolkits 3.1.0.0 6-[[3,3-bis(fluoranyl)propylamino]methyl]-2-[3-[3-[(~{R})-fluoranyl-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3~{H}-isoindol-1-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 FC(c1nncn1C)C1(COC1)c1cc(ccc1)N1Cc2c(cc(CNCCC(F)F)cc2C(F)(F)F)C1=O
InChI InChI 1.06 InChI=1S/C26H25F6N5O2/c1-36-14-34-35-23(36)22(29)25(12-39-13-25)16-3-2-4-17(9-16)37-11-19-18(24(37)38)7-15(8-20(19)26(30,31)32)10-33-6-5-21(27)28/h2-4,7-9,14,21-22,33H,5-6,10-13H2,1H3/t22-/m0/s1
InChIKey InChI 1.06 KGRGPZLKLFGPCN-QFIPXVFZSA-N
SMILES_CANONICAL CACTVS 3.385 Cn1cnnc1[C@H](F)C2(COC2)c3cccc(c3)N4Cc5c(cc(CNCCC(F)F)cc5C(F)(F)F)C4=O
SMILES CACTVS 3.385 Cn1cnnc1[CH](F)C2(COC2)c3cccc(c3)N4Cc5c(cc(CNCCC(F)F)cc5C(F)(F)F)C4=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cn1cnnc1[C@@H](C2(COC2)c3cccc(c3)N4Cc5c(cc(cc5C(F)(F)F)CNCCC(F)F)C4=O)F
SMILES OpenEye OEToolkits 3.1.0.0 Cn1cnnc1C(C2(COC2)c3cccc(c3)N4Cc5c(cc(cc5C(F)(F)F)CNCCC(F)F)C4=O)F
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