Structural Complex
Chemical ID: A1EWI
IUPAC Name: 3-(2-ethoxyethyl)-5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-2-(trifluoromethyl)quinazolin-4-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CCCC=C1C(=O)c1ccc2nc[nH]c(=O)c2c1
InChI: InChI=1S/C15H12N2O3/c18-13-4-2-1-3-10(13)14(19)9-5-6-12-11(7-9)15(20)17-8-16-12/h3,5-8H,1-2,4H2,(H,16,17,20)
InChI Key: IQNYXYMPGISRTD-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C21 H21 F3 N2 O5
Molecular weight: 438.397
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 1
Rotatable Bonds: 9
Heavy Atoms: 31
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 3-(2-ethoxyethyl)-5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-2-(trifluoromethyl)quinazolin-4-one
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C21H21F3N2O5/c1-3-31-10-9-26-19(30)16-11(2)12(7-8-13(16)25-20(26)21(22,23)24)18(29)17-14(27)5-4-6-15(17)28/h7-8,27H,3-6,9-10H2,1-2H3
InChIKey InChI 1.06 RZPCQOKVKHTVLP-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CCOCCN1C(=O)c2c(C)c(ccc2N=C1C(F)(F)F)C(=O)C3=C(O)CCCC3=O
SMILES CACTVS 3.385 CCOCCN1C(=O)c2c(C)c(ccc2N=C1C(F)(F)F)C(=O)C3=C(O)CCCC3=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCOCCN1C(=O)c2c(c(ccc2N=C1C(F)(F)F)C(=O)C3=C(CCCC3=O)O)C
SMILES OpenEye OEToolkits 2.0.7 CCOCCN1C(=O)c2c(c(ccc2N=C1C(F)(F)F)C(=O)C3=C(CCCC3=O)O)C
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