Structural Complex
Chemical ID: A1CNW
IUPAC Name: radiprodil
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCC(Cc2ccccc2)CC1
InChI: InChI=1S/C21H21N3O4/c25-19(22-16-6-7-17-18(13-16)28-21(27)23-17)20(26)24-10-8-15(9-11-24)12-14-4-2-1-3-5-14/h1-7,13,15H,8-12H2,(H,22,25)(H,23,27)
InChI Key: IMDDOAUHJPXTRQ-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C21 H20 F N3 O4
Molecular weight: 397.400
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 2
Rotatable Bonds: 3
Heavy Atoms: 29
Systematic name
Program Version Descriptor
ACDLabs 14.52 2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxo-N-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)acetamide
OpenEye OEToolkits 3.1.0.0 2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxidanylidene-~{N}-(2-oxidanylidene-3~{H}-1,3-benzoxazol-6-yl)ethanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Fc1ccc(cc1)CC1CCN(CC1)C(=O)C(=O)Nc1ccc2NC(=O)Oc2c1
InChI InChI 1.06 InChI=1S/C21H20FN3O4/c22-15-3-1-13(2-4-15)11-14-7-9-25(10-8-14)20(27)19(26)23-16-5-6-17-18(12-16)29-21(28)24-17/h1-6,12,14H,7-11H2,(H,23,26)(H,24,28)
InChIKey InChI 1.06 GKGRZLGAQZPEHO-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Fc1ccc(CC2CCN(CC2)C(=O)C(=O)Nc3ccc4NC(=O)Oc4c3)cc1
SMILES CACTVS 3.385 Fc1ccc(CC2CCN(CC2)C(=O)C(=O)Nc3ccc4NC(=O)Oc4c3)cc1
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1cc(ccc1CC2CCN(CC2)C(=O)C(=O)Nc3ccc4c(c3)OC(=O)N4)F
SMILES OpenEye OEToolkits 3.1.0.0 c1cc(ccc1CC2CCN(CC2)C(=O)C(=O)Nc3ccc4c(c3)OC(=O)N4)F
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