Structural Complex
Chemical ID: 7UL
IUPAC Name: 1-[[4-fluoranyl-3-[4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(c1cccc(Cn2c(=O)[nH]c(=O)c3ccccc32)c1)N1CCNCC1
InChI: InChI=1S/C20H20N4O3/c25-18-16-6-1-2-7-17(16)24(20(27)22-18)13-14-4-3-5-15(12-14)19(26)23-10-8-21-9-11-23/h1-7,12,21H,8-11,13H2,(H,22,25,27)
InChI Key: IYTKPANZKKVRJO-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C22 H20 F4 N4 O3
Molecular weight: 464.413
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 1
Rotatable Bonds: 4
Heavy Atoms: 33
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.6 1-[[4-fluoranyl-3-[4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C22H20F4N4O3/c23-17-6-5-14(12-30-18-4-2-1-3-15(18)19(31)27-21(30)33)11-16(17)20(32)29-9-7-28(8-10-29)13-22(24,25)26/h1-6,11H,7-10,12-13H2,(H,27,31,33)
InChIKey InChI 1.03 FXIHNPKFBVVLGF-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Fc1ccc(CN2C(=O)NC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)CC(F)(F)F
SMILES CACTVS 3.385 Fc1ccc(CN2C(=O)NC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)CC(F)(F)F
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)NC(=O)N2Cc3ccc(c(c3)C(=O)N4CCN(CC4)CC(F)(F)F)F
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)NC(=O)N2Cc3ccc(c(c3)C(=O)N4CCN(CC4)CC(F)(F)F)F
Chemical Database Mapping
Database Reference ID
PubChem 124037120
ZINC ZINC000584905369
SureChEMBL SCHEMBL19199863
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