WHH
Summary
| Name: | 4-[2-({6-fluoro-2-[(3-methoxybenzyl)carbamoyl]-4-oxo-3,4-dihydroquinazolin-5-yl}oxy)ethyl]benzoic acid |
| Formula: | C26 H22 F N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 491.468 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[2-({6-fluoro-2-[(3-methoxybenzyl)carbamoyl]-4-oxo-3,4-dihydroquinazolin-5-yl}oxy)ethyl]benzoic acid |
| OpenEye OEToolkits | 1.7.6 | 4-[2-[[6-fluoranyl-2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxidanylidene-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1ccc(cc1)CCOc4c(F)ccc3N=C(C(=O)NCc2cccc(OC)c2)NC(=O)c34 |
| InChI | InChI | 1.03 | 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) |
| InChIKey | InChI | 1.03 | YNHGVYGMFAREOF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1cccc(CNC(=O)C2=Nc3ccc(F)c(OCCc4ccc(cc4)C(O)=O)c3C(=O)N2)c1 |
| SMILES | CACTVS | 3.370 | COc1cccc(CNC(=O)C2=Nc3ccc(F)c(OCCc4ccc(cc4)C(O)=O)c3C(=O)N2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1cccc(c1)CNC(=O)C2=Nc3ccc(c(c3C(=O)N2)OCCc4ccc(cc4)C(=O)O)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1cccc(c1)CNC(=O)C2=Nc3ccc(c(c3C(=O)N2)OCCc4ccc(cc4)C(=O)O)F |
