C81H97Cl12F6N24O9P — CID 159634315
4-chloro-5-fluorobenzene-1,2-diamine;6-chloro-7-fluoro-1,4-dihydroquinoline-2,3-dione;[7-chloro-6-fluoro-3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methanamine;8-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxaline;2,7-dichloro-6-fluoro-3-(4-methylpiperazin-1-yl)quinoxaline;diethoxymethoxyethane;ethyl 2-oxopropanoate;hydrazine;1-methylpiperazine;phosphoryl trichloride;2,3,6-trichloro-7-fluoroquinoxaline (PubChem CID 159634315) has the molecular formula C81H97Cl12F6N24O9P and a molecular weight of 2121.22 g/mol. Its IUPAC name is 4-chloro-5-fluorobenzene-1,2-diamine;6-chloro-7-fluoro-1,4-dihydroquinoline-2,3-dione;[7-chloro-6-fluoro-3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methanamine;8-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxaline;2,7-dichloro-6-fluoro-3-(4-methylpiperazin-1-yl)quinoxaline;diethoxymethoxyethane;ethyl 2-oxopropanoate;hydrazine;1-methylpiperazine;phosphoryl trichloride;2,3,6-trichloro-7-fluoroquinoxaline.
| Compound Name | 4-chloro-5-fluorobenzene-1,2-diamine;6-chloro-7-fluoro-1,4-dihydroquinoline-2,3-dione;[7-chloro-6-fluoro-3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methanamine;8-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxaline;2,7-dichloro-6-fluoro-3-(4-methylpiperazin-1-yl)quinoxaline;diethoxymethoxyethane;ethyl 2-oxopropanoate;hydrazine;1-methylpiperazine;phosphoryl trichloride;2,3,6-trichloro-7-fluoroquinoxaline |
|---|---|
| PubChem CID | 159634315 |
| Molecular Formula | C81H97Cl12F6N24O9P |
| Molecular Weight | 2121.22 g/mol |
| Exact Mass | 2114.38 |
| IUPAC Name | 4-chloro-5-fluorobenzene-1,2-diamine;6-chloro-7-fluoro-1,4-dihydroquinoline-2,3-dione;[7-chloro-6-fluoro-3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methanamine;8-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxaline;2,7-dichloro-6-fluoro-3-(4-methylpiperazin-1-yl)quinoxaline;diethoxymethoxyethane;ethyl 2-oxopropanoate;hydrazine;1-methylpiperazine;phosphoryl trichloride;2,3,6-trichloro-7-fluoroquinoxaline |
| SMILES | CCOC(=O)C(C)=O.CCOC(OCC)OCC.CN1CCN(c2nc3cc(F)c(Cl)cc3n3cnnc23)CC1.CN1CCN(c2nc3cc(F)c(Cl)cc3nc2CN)CC1.CN1CCN(c2nc3cc(F)c(Cl)cc3nc2Cl)CC1.CN1CCNCC1.Fc1cc2nc(Cl)c(Cl)nc2cc1Cl.NN.Nc1cc(F)c(Cl)cc1N.O=C1Cc2cc(Cl)c(F)cc2NC1=O.O=P(Cl)(Cl)Cl |
| InChI | InChI=1S/C14H14ClFN6.C14H17ClFN5.C13H13Cl2FN4.C9H5ClFNO2.C8H2Cl3FN2.C7H16O3.C6H6ClFN2.C5H12N2.C5H8O3.Cl3OP.H4N2/c1-20-2-4-21(5-3-20)13-14-19-17-8-22(14)12-6-9(15)10(16)7-11(12)18-13;1-20-2-4-21(5-3-20)14-13(8-17)18-11-6-9(15)10(16)7-12(11)19-14;1-19-2-4-20(5-3-19)13-12(15)17-10-6-8(14)9(16)7-11(10)18-13;10-5-1-4-2-8(13)9(14)12-7(4)3-6(5)11;9-3-1-5-6(2-4(3)12)14-8(11)7(10)13-5;1-4-8-7(9-5-2)10-6-3;7-3-1-5(9)6(10)2-4(3)8;1-7-4-2-6-3-5-7;1-3-8-5(7)4(2)6;1-5(2,3)4;1-2/h6-8H,2-5H2,1H3;6-7H,2-5,8,17H2,1H3;6-7H,2-5H2,1H3;1,3H,2H2,(H,12,14);1-2H;7H,4-6H2,1-3H3;1-2H,9-10H2;6H,2-5H2,1H3;3H2,1-2H3;;1-2H2 |
| InChIKey | MPNSWLGODZOGAY-UHFFFAOYSA-N |
| XLogP | 15.87 |
| TPSA | 419.53 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 133 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2121.22 |
| LogP ≤ 5 | 15.87 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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