Structural Complex
Chemical ID: 6WZ
IUPAC Name: 1-[[4-fluoranyl-3-[(3R)-3-methyl-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: C23 H22 F4 N4 O3
Molecular weight: 478.439
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 1
Rotatable Bonds: 5
Heavy Atoms: 34
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.5 1-[[4-fluoranyl-3-[(3~{R})-3-methyl-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/C23H22F4N4O3/c1-14-11-29(8-9-30(14)13-23(25,26)27)21(33)17-10-15(6-7-18(17)24)12-31-19-5-3-2-4-16(19)20(32)28-22(31)34/h2-7,10,14H,8-9,11-13H2,1H3,(H,28,32,34)/t14-/m1/s1
InChIKey InChI 1.03 WJSBPAZKQYZPAE-CQSZACIVSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@@H]1CN(CCN1CC(F)(F)F)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
SMILES CACTVS 3.385 C[CH]1CN(CCN1CC(F)(F)F)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
SMILES_CANONICAL OpenEye OEToolkits 2.0.5 C[C@@H]1CN(CCN1CC(F)(F)F)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O
SMILES OpenEye OEToolkits 2.0.5 CC1CN(CCN1CC(F)(F)F)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O
Chemical Database Mapping
Database Reference ID
PubChem 122391207
ZINC ZINC000584905228
SureChEMBL SCHEMBL19199976
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