tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,7-dichloro-5-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;diethoxymethoxyethane;hydrazine;methyl(piperazin-1-yl)borinic acid;2,3,7-trichloro-5-fluoroquinoxaline;dihydrochloride

C78H101B3Cl10F5N27O8 — CID 161100532

About tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,7-dichloro-5-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;diethoxymethoxyethane;hydrazine;methyl(piperazin-1-yl)borinic acid;2,3,7-trichloro-5-fluoroquinoxaline;dihydrochloride

tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,7-dichloro-5-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;diethoxymethoxyethane;hydrazine;methyl(piperazin-1-yl)borinic acid;2,3,7-trichloro-5-fluoroquinoxaline;dihydrochloride (PubChem CID 161100532) has the molecular formula C78H101B3Cl10F5N27O8 and a molecular weight of 2026.80 g/mol. Its IUPAC name is tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,7-dichloro-5-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;diethoxymethoxyethane;hydrazine;methyl(piperazin-1-yl)borinic acid;2,3,7-trichloro-5-fluoroquinoxaline;dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,7-dichloro-5-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;diethoxymethoxyethane;hydrazine;methyl(piperazin-1-yl)borinic acid;2,3,7-trichloro-5-fluoroquinoxaline;dihydrochloride
• PubChem CID: 161100532
• Molecular Formula: C78H101B3Cl10F5N27O8
• Molecular Weight: 2026.80 g/mol
• Exact Mass: 2021.54
• IUPAC Name: tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,7-dichloro-5-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;diethoxymethoxyethane;hydrazine;methyl(piperazin-1-yl)borinic acid;2,3,7-trichloro-5-fluoroquinoxaline;dihydrochloride
• SMILES: CB(O)N1CCN(c2nc3cc(Cl)cc(F)c3n3cnnc23)CC1.CB(O)N1CCN(c2nc3cc(Cl)cc(F)c3nc2Cl)CC1.CB(O)N1CCNCC1.CC(C)(C)OC(=O)N1CCN(c2nc3cc(Cl)cc(F)c3nc2CN)CC1.CCOC(OCC)OCC.Cl.Cl.Fc1cc(Cl)cc2nc(Cl)c(Cl)nc12.Fc1cc(Cl)cc2nc(N3CCNCC3)c3nncn3c12.NN
• InChI: InChI=1S/C18H23ClFN5O2.C14H15BClFN6O.C13H14BCl2FN4O.C13H12ClFN6.C8H2Cl3FN2.C7H16O3.C5H13BN2O.2ClH.H4N2/c1-18(2,3)27-17(26)25-6-4-24(5-7-25)16-14(10-21)22-15-12(20)8-11(19)9-13(15)23-16;1-15(24)22-4-2-21(3-5-22)13-14-20-18-8-23(14)12-10(17)6-9(16)7-11(12)19-13;1-14(22)21-4-2-20(3-5-21)13-12(16)19-11-9(17)6-8(15)7-10(11)18-13;14-8-5-9(15)11-10(6-8)18-12(13-19-17-7-21(11)13)20-3-1-16-2-4-20;9-3-1-4(12)6-5(2-3)13-7(10)8(11)14-6;1-4-8-7(9-5-2)10-6-3;1-6(9)8-4-2-7-3-5-8;;;1-2/h8-9H,4-7,10,21H2,1-3H3;6-8,24H,2-5H2,1H3;6-7,22H,2-5H2,1H3;5-7,16H,1-4H2;1-2H;7H,4-6H2,1-3H3;7,9H,2-5H2,1H3;2*1H;1-2H2
• InChIKey: VCDBXAKCRQJGKG-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 406.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 14
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2026.80
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,7-dichloro-5-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;diethoxymethoxyethane;hydrazine;methyl(piperazin-1-yl)borinic acid;2,3,7-trichloro-5-fluoroquinoxaline;dihydrochloride?

The IUPAC name of tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,7-dichloro-5-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;diethoxymethoxyethane;hydrazine;methyl(piperazin-1-yl)borinic acid;2,3,7-trichloro-5-fluoroquinoxaline;dihydrochloride (CID 161100532) is tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,7-dichloro-5-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;diethoxymethoxyethane;hydrazine;methyl(piperazin-1-yl)borinic acid;2,3,7-trichloro-5-fluoroquinoxaline;dihydrochloride.

What is the SMILES notation for tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,7-dichloro-5-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;diethoxymethoxyethane;hydrazine;methyl(piperazin-1-yl)borinic acid;2,3,7-trichloro-5-fluoroquinoxaline;dihydrochloride?

The canonical SMILES for tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,7-dichloro-5-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;diethoxymethoxyethane;hydrazine;methyl(piperazin-1-yl)borinic acid;2,3,7-trichloro-5-fluoroquinoxaline;dihydrochloride is CB(O)N1CCN(c2nc3cc(Cl)cc(F)c3n3cnnc23)CC1.CB(O)N1CCN(c2nc3cc(Cl)cc(F)c3nc2Cl)CC1.CB(O)N1CCNCC1.CC(C)(C)OC(=O)N1CCN(c2nc3cc(Cl)cc(F)c3nc2CN)CC1.CCOC(OCC)OCC.Cl.Cl.Fc1cc(Cl)cc2nc(Cl)c(Cl)nc12.Fc1cc(Cl)cc2nc(N3CCNCC3)c3nncn3c12.NN.

What is the InChIKey of tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,7-dichloro-5-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;diethoxymethoxyethane;hydrazine;methyl(piperazin-1-yl)borinic acid;2,3,7-trichloro-5-fluoroquinoxaline;dihydrochloride?

The InChIKey is VCDBXAKCRQJGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN5O2.C14H15BClFN6O.C13H14BCl2FN4O.C13H12ClFN6.C8H2Cl3FN2.C7H16O3.C5H13BN2O.2ClH.H4N2/c1-18(2,3)27-17(26)25-6-4-24(5-7-25)16-14(10-21)22-15-12(20)8-11(19)9-13(15)23-16;1-15(24)22-4-2-21(3-5-22)13-14-20-18-8-23(14)12-10(17)6-9(16)7-11(12)19-13;1-14(22)21-4-2-20(3-5-21)13-12(16)19-11-9(17)6-8(15)7-10(11)18-13;14-8-5-9(15)11-10(6-8)18-12(13-19-17-7-21(11)13)20-3-1-16-2-4-20;9-3-1-4(12)6-5(2-3)13-7(10)8(11)14-6;1-4-8-7(9-5-2)10-6-3;1-6(9)8-4-2-7-3-5-8;;;1-2/h8-9H,4-7,10,21H2,1-3H3;6-8,24H,2-5H2,1H3;6-7,22H,2-5H2,1H3;5-7,16H,1-4H2;1-2H;7H,4-6H2,1-3H3;7,9H,2-5H2,1H3;2*1H;1-2H2.

What are the key properties of tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,7-dichloro-5-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;diethoxymethoxyethane;hydrazine;methyl(piperazin-1-yl)borinic acid;2,3,7-trichloro-5-fluoroquinoxaline;dihydrochloride?

tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,7-dichloro-5-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;diethoxymethoxyethane;hydrazine;methyl(piperazin-1-yl)borinic acid;2,3,7-trichloro-5-fluoroquinoxaline;dihydrochloride has a molecular weight of 2026.80 g/mol, XLogP of 11.80, 14 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;7-chloro-9-fluoro-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,7-dichloro-5-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;diethoxymethoxyethane;hydrazine;methyl(piperazin-1-yl)borinic acid;2,3,7-trichloro-5-fluoroquinoxaline;dihydrochloride is sourced from PubChem (CID 161100532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).