WHH

4-[2-({6-fluoro-2-[(3-methoxybenzyl)carbamoyl]-4-oxo-3,4-dihydroquinazolin-5-yl}oxy)ethyl]benzoic acid

Created:2013-01-22
Last modified:  2015-05-20

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count0
Bond Count61
Aromatic Bond Count18
2D diagram of WHH
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Chemical Component Summary

Name4-[2-({6-fluoro-2-[(3-methoxybenzyl)carbamoyl]-4-oxo-3,4-dihydroquinazolin-5-yl}oxy)ethyl]benzoic acid
Systematic Name (OpenEye OEToolkits)4-[2-[[6-fluoranyl-2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxidanylidene-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid
FormulaC26 H22 F N3 O6
Molecular Weight491.468
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c1ccc(cc1)CCOc4c(F)ccc3N=C(C(=O)NCc2cccc(OC)c2)NC(=O)c34
SMILESCACTVS3.370COc1cccc(CNC(=O)C2=Nc3ccc(F)c(OCCc4ccc(cc4)C(O)=O)c3C(=O)N2)c1
SMILESOpenEye OEToolkits1.7.6COc1cccc(c1)CNC(=O)C2=Nc3ccc(c(c3C(=O)N2)OCCc4ccc(cc4)C(=O)O)F
Canonical SMILESCACTVS3.370 COc1cccc(CNC(=O)C2=Nc3ccc(F)c(OCCc4ccc(cc4)C(O)=O)c3C(=O)N2)c1
Canonical SMILESOpenEye OEToolkits1.7.6 COc1cccc(c1)CNC(=O)C2=Nc3ccc(c(c3C(=O)N2)OCCc4ccc(cc4)C(=O)O)F
InChIInChI1.03 InChI=1S/C26H22FN3O6/c1-35-18-4-2-3-16(13-18)14-28-25(32)23-29-20-10-9-19(27)22(21(20)24(31)30-23)36-12-11-15-5-7-17(8-6-15)26(33)34/h2-10,13H,11-12,14H2,1H3,(H,28,32)(H,33,34)(H,29,30,31)
InChIKeyInChI1.03 YNHGVYGMFAREOF-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3359091
PubChem 135438561, 11576807
ChEMBL CHEMBL3359091