Structural Complex
Chemical ID: 7TX
IUPAC Name: 5-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-2-fluoranyl-N-[(3R)-1-(3-methylbutyl)pyrrolidin-3-yl]benzamide
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(N[C@@H]1CCNC1)c1cccc(Cn2c(=O)[nH]c(=O)c3ccccc32)c1
InChI: InChI=1S/C20H20N4O3/c25-18(22-15-8-9-21-11-15)14-5-3-4-13(10-14)12-24-17-7-2-1-6-16(17)19(26)23-20(24)27/h1-7,10,15,21H,8-9,11-12H2,(H,22,25)(H,23,26,27)/t15-/m1/s1
InChI Key: PCWOAAFBSRBKEE-OAHLLOKOSA-N
Physiochemical Descriptor:
Formula: C25 H29 F N4 O3
Molecular weight: 452.521
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 2
Rotatable Bonds: 9
Heavy Atoms: 33
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.6 5-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-2-fluoranyl-~{N}-[(3~{R})-1-(3-methylbutyl)pyrrolidin-3-yl]benzamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C25H29FN4O3/c1-16(2)9-11-29-12-10-18(15-29)27-24(32)20-13-17(7-8-21(20)26)14-30-22-6-4-3-5-19(22)23(31)28-25(30)33/h3-8,13,16,18H,9-12,14-15H2,1-2H3,(H,27,32)(H,28,31,33)/t18-/m1/s1
InChIKey InChI 1.03 CHTZEODVNXPKCZ-GOSISDBHSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)CCN1CC[C@H](C1)NC(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
SMILES CACTVS 3.385 CC(C)CCN1CC[CH](C1)NC(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 CC(C)CCN1CC[C@H](C1)NC(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O
SMILES OpenEye OEToolkits 2.0.6 CC(C)CCN1CCC(C1)NC(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O
Chemical Database Mapping
Database Reference ID
PubChem 124037115
ZINC ZINC000584905355
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