Structural Complex
Chemical ID: A1CSO
IUPAC Name: (3S)-3-[(3R,5M)-5-(6-amino-4,5-dimethylpyridin-2-yl)-4-fluoro-3-methyl-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CC[C@H](N2Cc3cc(-c4ccccn4)ccc3C2=O)C(=O)N1
InChI: InChI=1S/C18H15N3O3/c22-16-7-6-15(17(23)20-16)21-10-12-9-11(4-5-13(12)18(21)24)14-3-1-2-8-19-14/h1-5,8-9,15H,6-7,10H2,(H,20,22,23)/t15-/m0/s1
InChI Key: NAPYVLXLURVVQI-HNNXBMFYSA-N
Physiochemical Descriptor:
Formula: C21 H21 F N4 O3
Molecular weight: 396.415
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 2
Rotatable Bonds: 6
Heavy Atoms: 29
Systematic name
Program Version Descriptor
ACDLabs 14.52 (3S)-3-[(3R,5M)-5-(6-amino-4,5-dimethylpyridin-2-yl)-4-fluoro-3-methyl-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione
OpenEye OEToolkits 3.1.0.0 (3~{S})-3-[(1~{R})-6-(6-azanyl-4,5-dimethyl-pyridin-2-yl)-7-fluoranyl-1-methyl-3-oxidanylidene-1~{H}-isoindol-2-yl]piperidine-2,6-dione
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Cc1cc(nc(N)c1C)c1ccc2C(=O)N(C(C)c2c1F)C1CCC(=O)NC1=O
InChI InChI 1.06 InChI=1S/C21H21FN4O3/c1-9-8-14(24-19(23)10(9)2)12-4-5-13-17(18(12)22)11(3)26(21(13)29)15-6-7-16(27)25-20(15)28/h4-5,8,11,15H,6-7H2,1-3H3,(H2,23,24)(H,25,27,28)/t11-,15+/m1/s1
InChIKey InChI 1.06 CNRNDVOTRSDMEF-ABAIWWIYSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@H]1N([C@H]2CCC(=O)NC2=O)C(=O)c3ccc(c(F)c13)c4cc(C)c(C)c(N)n4
SMILES CACTVS 3.385 C[CH]1N([CH]2CCC(=O)NC2=O)C(=O)c3ccc(c(F)c13)c4cc(C)c(C)c(N)n4
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1cc(nc(c1C)N)c2ccc3c(c2F)[C@H](N(C3=O)[C@H]4CCC(=O)NC4=O)C
SMILES OpenEye OEToolkits 3.1.0.0 Cc1cc(nc(c1C)N)c2ccc3c(c2F)C(N(C3=O)C4CCC(=O)NC4=O)C
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