C112H98Cl4F5N23O7 — CID 159841013
1-[4-[6-chloro-8-fluoro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(3H-isoindol-5-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-1,3-dihydroindol-2-one;2-[2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]phenyl]acetamide;1-[4-[7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 159841013) has the molecular formula C112H98Cl4F5N23O7 and a molecular weight of 2114.97 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(3H-isoindol-5-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-1,3-dihydroindol-2-one;2-[2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]phenyl]acetamide;1-[4-[7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
| Compound Name | 1-[4-[6-chloro-8-fluoro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(3H-isoindol-5-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-1,3-dihydroindol-2-one;2-[2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]phenyl]acetamide;1-[4-[7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one |
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| PubChem CID | 159841013 |
| Molecular Formula | C112H98Cl4F5N23O7 |
| Molecular Weight | 2114.97 g/mol |
| Exact Mass | 2111.67 |
| IUPAC Name | 1-[4-[6-chloro-8-fluoro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(3H-isoindol-5-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-1,3-dihydroindol-2-one;2-[2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]phenyl]acetamide;1-[4-[7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one |
| SMILES | C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4ccccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4ccc5c(c4)CN=C5)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4cccc5c4CC(=O)N5)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4C(F)(F)F)ccc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4CC(N)=O)c(Cl)cc23)CC1 |
| InChI | InChI=1S/C23H20ClN5O2.C23H22ClN5O2.C23H20ClN5O.C22H19F3N4O.C21H17ClF2N4O/c1-2-22(31)28-6-8-29(9-7-28)23-17-10-18(24)15(11-20(17)25-13-26-23)14-4-3-5-19-16(14)12-21(30)27-19;1-2-22(31)28-7-9-29(10-8-28)23-18-12-19(24)17(13-20(18)26-14-27-23)16-6-4-3-5-15(16)11-21(25)30;1-2-22(30)28-5-7-29(8-6-28)23-19-10-20(24)18(11-21(19)26-14-27-23)15-3-4-16-12-25-13-17(16)9-15;1-2-20(30)28-9-11-29(12-10-28)21-17-8-7-15(13-19(17)26-14-27-21)16-5-3-4-6-18(16)22(23,24)25;1-2-17(29)27-7-9-28(10-8-27)21-14-11-15(22)18(13-5-3-4-6-16(13)23)19(24)20(14)25-12-26-21/h2-5,10-11,13H,1,6-9,12H2,(H,27,30);2-6,12-14H,1,7-11H2,(H2,25,30);2-4,9-12,14H,1,5-8,13H2;2-8,13-14H,1,9-12H2;2-6,11-12H,1,7-10H2 |
| InChIKey | NORFWHDTFWVEIM-UHFFFAOYSA-N |
| XLogP | 18.02 |
| TPSA | 331.20 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 151 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2114.97 |
| LogP ≤ 5 | 18.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 23 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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