Structural Complex
Chemical ID: 6X2
IUPAC Name: 1-[[4-fluoranyl-3-[(3R)-3-methyl-4-propyl-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: C24 H27 F N4 O3
Molecular weight: 438.495
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 1
Rotatable Bonds: 7
Heavy Atoms: 32
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.5 1-[[4-fluoranyl-3-[(3~{R})-3-methyl-4-propyl-piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C24H27FN4O3/c1-3-10-27-11-12-28(14-16(27)2)23(31)19-13-17(8-9-20(19)25)15-29-21-7-5-4-6-18(21)22(30)26-24(29)32/h4-9,13,16H,3,10-12,14-15H2,1-2H3,(H,26,30,32)/t16-/m1/s1
InChIKey InChI 1.03 LVZZNRAHJDTKAL-MRXNPFEDSA-N
SMILES_CANONICAL CACTVS 3.385 CCCN1CCN(C[C@H]1C)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
SMILES CACTVS 3.385 CCCN1CCN(C[CH]1C)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
SMILES_CANONICAL OpenEye OEToolkits 2.0.5 CCCN1CCN(C[C@H]1C)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O
SMILES OpenEye OEToolkits 2.0.5 CCCN1CCN(CC1C)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O
Chemical Database Mapping
Database Reference ID
PubChem 122706712
ZINC ZINC000584905088
SureChEMBL SCHEMBL19200805
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