Structural Complex
Chemical ID: 6WY
IUPAC Name: 1-[[3-(4-ethyl-3-oxidanylidene-piperazin-1-yl)carbonyl-4-fluoranyl-phenyl]methyl]quinazoline-2,4-dione
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CN(C(=O)c2cccc(Cn3c(=O)[nH]c(=O)c4ccccc43)c2)CCN1
InChI: InChI=1S/C20H18N4O4/c25-17-12-23(9-8-21-17)19(27)14-5-3-4-13(10-14)11-24-16-7-2-1-6-15(16)18(26)22-20(24)28/h1-7,10H,8-9,11-12H2,(H,21,25)(H,22,26,28)
InChI Key: ZILDRVNROKUPJD-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C22 H21 F N4 O4
Molecular weight: 424.425
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 1
Rotatable Bonds: 5
Heavy Atoms: 31
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.5 1-[[3-(4-ethyl-3-oxidanylidene-piperazin-1-yl)carbonyl-4-fluoranyl-phenyl]methyl]quinazoline-2,4-dione
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C22H21FN4O4/c1-2-25-9-10-26(13-19(25)28)21(30)16-11-14(7-8-17(16)23)12-27-18-6-4-3-5-15(18)20(29)24-22(27)31/h3-8,11H,2,9-10,12-13H2,1H3,(H,24,29,31)
InChIKey InChI 1.03 LGFTWORQFUMEPZ-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CCN1CCN(CC1=O)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
SMILES CACTVS 3.385 CCN1CCN(CC1=O)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
SMILES_CANONICAL OpenEye OEToolkits 2.0.5 CCN1CCN(CC1=O)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O
SMILES OpenEye OEToolkits 2.0.5 CCN1CCN(CC1=O)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O
Chemical Database Mapping
Database Reference ID
PubChem 122707106
ZINC ZINC000584905083
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