sodium;8-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)tetrazolo[1,5-a]quinoxaline;8-chloro-7-fluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;[4-(8-chloro-7-fluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,6-dichloro-7-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;methanol;azide;dihydrochloride

C52H58B2Cl7F4N28NaO3 — CID 161184447

IUPACsodium;8-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)tetrazolo[1,5-a]quinoxaline;8-chloro-7-fluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;[4-(8-chloro-7-fluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,6-dichloro-7-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;methanol;azide;dihydrochloride
SMILESCB(O)N1CCN(c2nc3cc(F)c(Cl)cc3n3nnnc23)CC1.CB(O)N1CCN(c2nc3cc(F)c(Cl)cc3nc2Cl)CC1.CN1CCN(c2nc3cc(F)c(Cl)cc3n3nnnc23)CC1.CO.Cl.Cl.Fc1cc2nc(N3CCNCC3)c3nnnn3c2cc1Cl.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C13H14BCl2FN4O.C13H14BClFN7O.C13H13ClFN7.C12H11ClFN7.CH4O.2ClH.N3.Na/c1-14(22)21-4-2-20(3-5-21)13-12(16)18-10-6-8(15)9(17)7-11(10)19-13;1-14(24)22-4-2-21(3-5-22)12-13-18-19-20-23(13)11-6-8(15)9(16)7-10(11)17-12;1-20-2-4-21(5-3-20)12-13-17-18-19-22(13)11-6-8(14)9(15)7-10(11)16-12;13-7-5-10-9(6-8(7)14)16-11(12-17-18-19-21(10)12)20-3-1-15-2-4-20;1-2;;;1-3-2;/h6-7,22H,2-5H2,1H3;6-7,24H,2-5H2,1H3;6-7H,2-5H2,1H3;5-6,15H,1-4H2;2H,1H3;2*1H;;/q;;;;;;;-1;+1
InChIKeyOYSCAISDBRFJDW-UHFFFAOYSA-N
MW1492.01 g/mol
LogP3.42
Rot. Bonds6

About sodium;8-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)tetrazolo[1,5-a]quinoxaline;8-chloro-7-fluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;[4-(8-chloro-7-fluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,6-dichloro-7-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;methanol;azide;dihydrochloride

sodium;8-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)tetrazolo[1,5-a]quinoxaline;8-chloro-7-fluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;[4-(8-chloro-7-fluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,6-dichloro-7-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;methanol;azide;dihydrochloride (PubChem CID 161184447) has the molecular formula C52H58B2Cl7F4N28NaO3 and a molecular weight of 1492.01 g/mol. Its IUPAC name is sodium;8-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)tetrazolo[1,5-a]quinoxaline;8-chloro-7-fluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;[4-(8-chloro-7-fluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,6-dichloro-7-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;methanol;azide;dihydrochloride.

Molecular Properties

Compound Namesodium;8-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)tetrazolo[1,5-a]quinoxaline;8-chloro-7-fluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;[4-(8-chloro-7-fluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,6-dichloro-7-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;methanol;azide;dihydrochloride
PubChem CID161184447
Molecular FormulaC52H58B2Cl7F4N28NaO3
Molecular Weight1492.01 g/mol
Exact Mass1488.31
IUPAC Namesodium;8-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)tetrazolo[1,5-a]quinoxaline;8-chloro-7-fluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;[4-(8-chloro-7-fluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,6-dichloro-7-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;methanol;azide;dihydrochloride
SMILESCB(O)N1CCN(c2nc3cc(F)c(Cl)cc3n3nnnc23)CC1.CB(O)N1CCN(c2nc3cc(F)c(Cl)cc3nc2Cl)CC1.CN1CCN(c2nc3cc(F)c(Cl)cc3n3nnnc23)CC1.CO.Cl.Cl.Fc1cc2nc(N3CCNCC3)c3nnnn3c2cc1Cl.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C13H14BCl2FN4O.C13H14BClFN7O.C13H13ClFN7.C12H11ClFN7.CH4O.2ClH.N3.Na/c1-14(22)21-4-2-20(3-5-21)13-12(16)18-10-6-8(15)9(17)7-11(10)19-13;1-14(24)22-4-2-21(3-5-22)12-13-18-19-20-23(13)11-6-8(15)9(16)7-10(11)17-12;1-20-2-4-21(5-3-20)12-13-17-18-19-22(13)11-6-8(14)9(15)7-10(11)16-12;13-7-5-10-9(6-8(7)14)16-11(12-17-18-19-21(10)12)20-3-1-15-2-4-20;1-2;;;1-3-2;/h6-7,22H,2-5H2,1H3;6-7,24H,2-5H2,1H3;6-7H,2-5H2,1H3;5-6,15H,1-4H2;2H,1H3;2*1H;;/q;;;;;;;-1;+1
InChIKeyOYSCAISDBRFJDW-UHFFFAOYSA-N
XLogP3.42
TPSA347.79 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds6
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001492.01
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze sodium;8-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)tetrazolo[1,5-a]quinoxaline;8-chloro-7-fluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;[4-(8-chloro-7-fluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,6-dichloro-7-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;methanol;azide;dihydrochloride with MolForge

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Related Compounds

CID 158022536
CID 158022536
Sodium;2-chloro-6,7-difluoro-3-(4-methylpiperazin-1-yl)quinoxaline;2,3-dichloro-6,7-difluoroquinoxaline;7,8-difluoro-4-(4-methylpiperazin-1-yl)tetrazolo[1,5-a]quinoxaline;1-methylpiperazine;azide
CID 160828990

Frequently Asked Questions

What is the IUPAC name of sodium;8-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)tetrazolo[1,5-a]quinoxaline;8-chloro-7-fluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;[4-(8-chloro-7-fluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,6-dichloro-7-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;methanol;azide;dihydrochloride?
The IUPAC name of sodium;8-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)tetrazolo[1,5-a]quinoxaline;8-chloro-7-fluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;[4-(8-chloro-7-fluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,6-dichloro-7-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;methanol;azide;dihydrochloride (CID 161184447) is sodium;8-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)tetrazolo[1,5-a]quinoxaline;8-chloro-7-fluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;[4-(8-chloro-7-fluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,6-dichloro-7-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;methanol;azide;dihydrochloride.
What is the SMILES notation for sodium;8-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)tetrazolo[1,5-a]quinoxaline;8-chloro-7-fluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;[4-(8-chloro-7-fluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,6-dichloro-7-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;methanol;azide;dihydrochloride?
The canonical SMILES for sodium;8-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)tetrazolo[1,5-a]quinoxaline;8-chloro-7-fluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;[4-(8-chloro-7-fluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,6-dichloro-7-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;methanol;azide;dihydrochloride is CB(O)N1CCN(c2nc3cc(F)c(Cl)cc3n3nnnc23)CC1.CB(O)N1CCN(c2nc3cc(F)c(Cl)cc3nc2Cl)CC1.CN1CCN(c2nc3cc(F)c(Cl)cc3n3nnnc23)CC1.CO.Cl.Cl.Fc1cc2nc(N3CCNCC3)c3nnnn3c2cc1Cl.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of sodium;8-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)tetrazolo[1,5-a]quinoxaline;8-chloro-7-fluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;[4-(8-chloro-7-fluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,6-dichloro-7-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;methanol;azide;dihydrochloride?
The InChIKey is OYSCAISDBRFJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BCl2FN4O.C13H14BClFN7O.C13H13ClFN7.C12H11ClFN7.CH4O.2ClH.N3.Na/c1-14(22)21-4-2-20(3-5-21)13-12(16)18-10-6-8(15)9(17)7-11(10)19-13;1-14(24)22-4-2-21(3-5-22)12-13-18-19-20-23(13)11-6-8(15)9(16)7-10(11)17-12;1-20-2-4-21(5-3-20)12-13-17-18-19-22(13)11-6-8(14)9(15)7-10(11)16-12;13-7-5-10-9(6-8(7)14)16-11(12-17-18-19-21(10)12)20-3-1-15-2-4-20;1-2;;;1-3-2;/h6-7,22H,2-5H2,1H3;6-7,24H,2-5H2,1H3;6-7H,2-5H2,1H3;5-6,15H,1-4H2;2H,1H3;2*1H;;/q;;;;;;;-1;+1.
What are the key properties of sodium;8-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)tetrazolo[1,5-a]quinoxaline;8-chloro-7-fluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;[4-(8-chloro-7-fluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,6-dichloro-7-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;methanol;azide;dihydrochloride?
sodium;8-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)tetrazolo[1,5-a]quinoxaline;8-chloro-7-fluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;[4-(8-chloro-7-fluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,6-dichloro-7-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;methanol;azide;dihydrochloride has a molecular weight of 1492.01 g/mol, XLogP of 3.42, 6 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;8-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)tetrazolo[1,5-a]quinoxaline;8-chloro-7-fluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;[4-(8-chloro-7-fluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid;[4-(3,6-dichloro-7-fluoroquinoxalin-2-yl)piperazin-1-yl]-methylborinic acid;methanol;azide;dihydrochloride is sourced from PubChem (CID 161184447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).