C80H97Cl12F6N26O10P — CID 158231088
4-chloro-5-fluorobenzene-1,2-diamine;6-chloro-7-fluoro-1,4-dihydroquinoxaline-2,3-dione;[7-chloro-6-fluoro-3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]hydrazine;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;diethyl oxalate;hydrazine;1-methylpiperazine;phosphoryl trichloride;2,3,6-trichloro-7-fluoroquinoxaline (PubChem CID 158231088) has the molecular formula C80H97Cl12F6N26O10P and a molecular weight of 2153.23 g/mol. Its IUPAC name is 4-chloro-5-fluorobenzene-1,2-diamine;6-chloro-7-fluoro-1,4-dihydroquinoxaline-2,3-dione;[7-chloro-6-fluoro-3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]hydrazine;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;diethyl oxalate;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-dihydroquinoxaline-2,3-dione;[7-chloro-6-fluoro-3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]hydrazine;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;diethyl oxalate;hydrazine;1-methylpiperazine;phosphoryl trichloride;2,3,6-trichloro-7-fluoroquinoxaline |
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| PubChem CID | 158231088 |
| Molecular Formula | C80H97Cl12F6N26O10P |
| Molecular Weight | 2153.23 g/mol |
| Exact Mass | 2146.38 |
| IUPAC Name | 4-chloro-5-fluorobenzene-1,2-diamine;6-chloro-7-fluoro-1,4-dihydroquinoxaline-2,3-dione;[7-chloro-6-fluoro-3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]hydrazine;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;diethyl oxalate;hydrazine;1-methylpiperazine;phosphoryl trichloride;2,3,6-trichloro-7-fluoroquinoxaline |
| SMILES | CCOC(=O)C(=O)OCC.CCOC(OCC)OCC.CN1CCN(c2nc3cc(F)c(Cl)cc3n3cnnc23)CC1.CN1CCN(c2nc3cc(F)c(Cl)cc3nc2Cl)CC1.CN1CCN(c2nc3cc(F)c(Cl)cc3nc2NN)CC1.CN1CCNCC1.Fc1cc2nc(Cl)c(Cl)nc2cc1Cl.NN.Nc1cc(F)c(Cl)cc1N.O=P(Cl)(Cl)Cl.O=c1[nH]c2cc(F)c(Cl)cc2[nH]c1=O |
| InChI | InChI=1S/C14H14ClFN6.C13H13Cl2FN4.C13H16ClFN6.C8H2Cl3FN2.C8H4ClFN2O2.C7H16O3.C6H6ClFN2.C6H10O4.C5H12N2.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;1-19-2-4-20(5-3-19)13-12(15)17-10-6-8(14)9(16)7-11(10)18-13;1-20-2-4-21(5-3-20)13-12(19-16)17-10-6-8(14)9(15)7-11(10)18-13;9-3-1-5-6(2-4(3)12)14-8(11)7(10)13-5;9-3-1-5-6(2-4(3)10)12-8(14)7(13)11-5;1-4-8-7(9-5-2)10-6-3;7-3-1-5(9)6(10)2-4(3)8;1-3-9-5(7)6(8)10-4-2;1-7-4-2-6-3-5-7;1-5(2,3)4;1-2/h6-8H,2-5H2,1H3;6-7H,2-5H2,1H3;6-7H,2-5,16H2,1H3,(H,17,19);1-2H;1-2H,(H,11,13)(H,12,14);7H,4-6H2,1-3H3;1-2H,9-10H2;3-4H2,1-2H3;6H,2-5H2,1H3;;1-2H2 |
| InChIKey | GEJVDYFSMPHAKM-UHFFFAOYSA-N |
| XLogP | 15.13 |
| TPSA | 460.34 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 135 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2153.23 |
| LogP ≤ 5 | 15.13 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 34 |
| 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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