sodium;tert-butyl 4-(3-chloro-6,7-difluoroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7,8-difluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3-dichloro-6,7-difluoroquinoxaline;7,8-difluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;azide;hydrochloride

C63H70Cl4F8N25NaO6 — CID 158514558

IUPACsodium;tert-butyl 4-(3-chloro-6,7-difluoroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7,8-difluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3-dichloro-6,7-difluoroquinoxaline;7,8-difluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;azide;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3cc(F)c(F)cc3n3nnnc23)CC1.CC(C)(C)OC(=O)N1CCN(c2nc3cc(F)c(F)cc3nc2Cl)CC1.CC(C)(C)OC(=O)N1CCNCC1.Cl.Fc1cc2nc(Cl)c(Cl)nc2cc1F.Fc1cc2nc(N3CCNCC3)c3nnnn3c2cc1F.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C17H19ClF2N4O2.C17H19F2N7O2.C12H11F2N7.C9H18N2O2.C8H2Cl2F2N2.ClH.N3.Na/c1-17(2,3)26-16(25)24-6-4-23(5-7-24)15-14(18)21-12-8-10(19)11(20)9-13(12)22-15;1-17(2,3)28-16(27)25-6-4-24(5-7-25)14-15-21-22-23-26(15)13-9-11(19)10(18)8-12(13)20-14;13-7-5-9-10(6-8(7)14)21-12(17-18-19-21)11(16-9)20-3-1-15-2-4-20;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-7-8(10)14-6-2-4(12)3(11)1-5(6)13-7;;1-3-2;/h8-9H,4-7H2,1-3H3;8-9H,4-7H2,1-3H3;5-6,15H,1-4H2;10H,4-7H2,1-3H3;1-2H;1H;;/q;;;;;;-1;+1
InChIKeyJWZJUAYYQGWWDW-UHFFFAOYSA-N
MW1590.21 g/mol
LogP8.32
Rot. Bonds3

About sodium;tert-butyl 4-(3-chloro-6,7-difluoroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7,8-difluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3-dichloro-6,7-difluoroquinoxaline;7,8-difluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;azide;hydrochloride

sodium;tert-butyl 4-(3-chloro-6,7-difluoroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7,8-difluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3-dichloro-6,7-difluoroquinoxaline;7,8-difluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;azide;hydrochloride (PubChem CID 158514558) has the molecular formula C63H70Cl4F8N25NaO6 and a molecular weight of 1590.21 g/mol. Its IUPAC name is sodium;tert-butyl 4-(3-chloro-6,7-difluoroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7,8-difluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3-dichloro-6,7-difluoroquinoxaline;7,8-difluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;azide;hydrochloride.

Molecular Properties

Compound Namesodium;tert-butyl 4-(3-chloro-6,7-difluoroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7,8-difluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3-dichloro-6,7-difluoroquinoxaline;7,8-difluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;azide;hydrochloride
PubChem CID158514558
Molecular FormulaC63H70Cl4F8N25NaO6
Molecular Weight1590.21 g/mol
Exact Mass1587.45
IUPAC Namesodium;tert-butyl 4-(3-chloro-6,7-difluoroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7,8-difluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3-dichloro-6,7-difluoroquinoxaline;7,8-difluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;azide;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3cc(F)c(F)cc3n3nnnc23)CC1.CC(C)(C)OC(=O)N1CCN(c2nc3cc(F)c(F)cc3nc2Cl)CC1.CC(C)(C)OC(=O)N1CCNCC1.Cl.Fc1cc2nc(Cl)c(Cl)nc2cc1F.Fc1cc2nc(N3CCNCC3)c3nnnn3c2cc1F.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C17H19ClF2N4O2.C17H19F2N7O2.C12H11F2N7.C9H18N2O2.C8H2Cl2F2N2.ClH.N3.Na/c1-17(2,3)26-16(25)24-6-4-23(5-7-24)15-14(18)21-12-8-10(19)11(20)9-13(12)22-15;1-17(2,3)28-16(27)25-6-4-24(5-7-25)14-15-21-22-23-26(15)13-9-11(19)10(18)8-12(13)20-14;13-7-5-9-10(6-8(7)14)21-12(17-18-19-21)11(16-9)20-3-1-15-2-4-20;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-7-8(10)14-6-2-4(12)3(11)1-5(6)13-7;;1-3-2;/h8-9H,4-7H2,1-3H3;8-9H,4-7H2,1-3H3;5-6,15H,1-4H2;10H,4-7H2,1-3H3;1-2H;1H;;/q;;;;;;-1;+1
InChIKeyJWZJUAYYQGWWDW-UHFFFAOYSA-N
XLogP8.32
TPSA344.60 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds3
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001590.21
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze sodium;tert-butyl 4-(3-chloro-6,7-difluoroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7,8-difluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3-dichloro-6,7-difluoroquinoxaline;7,8-difluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;azide;hydrochloride with MolForge

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Related Compounds

Sodium;tert-butyl 4-[3-chloro-7-fluoro-6-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-fluoro-3-hydrazinyl-6-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-fluoro-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3-dichloro-6-fluoro-7-(trifluoromethyl)quinoxaline;diethoxymethoxyethane;7-fluoro-4-piperazin-1-yl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline;hydrazine;hydroxide;hydrochloride
CID 158735921
Sodium;3-chloro-5-fluoro-2-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)quinoxaline;2,3-dichloro-5-fluoro-6-(trifluoromethyl)quinoxaline;9-fluoro-4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;1-methylpiperazine;azide
CID 159346792
Sodium;tert-butyl 4-(3-chloroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[7-(trifluoromethyl)tetrazolo[1,5-a]quinoxalin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[8-(trifluoromethyl)tetrazolo[1,5-a]quinoxalin-4-yl]piperazine-1-carboxylate;2,3-dichloro-6-(trifluoromethyl)quinoxaline;4-piperazin-1-yl-7-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;4-piperazin-1-yl-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;1,1,1-trifluoroethane;azide;trihydrochloride
CID 159749318
Sodium;2-chloro-3-(4-methylpiperazin-1-yl)quinoxaline;2,3-dichloro-6-(trifluoromethyl)quinoxaline;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)tetrazolo[1,5-a]quinoxaline;1,1,1-trifluoroethane;azide
CID 161104552
Tert-butyl 4-(3-chloroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(8-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;ethane;8-methyl-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline
CID 123357799
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
Sodium;tert-butyl 4-[3-(aminomethyl)-7-fluoro-6-methylquinoxalin-2-yl]piperazine-1-carboxylate;tert-butyl 4-(3-chloro-7-fluoro-6-methylquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7-fluoro-8-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3-dichloro-6-fluoro-7-methylquinoxaline;diethoxymethoxyethane;7-fluoro-8-methyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;hydrazine;hydroxide;hydrochloride
CID 161063693
Sodium;tert-butyl 4-(3-chloroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl 4-(8-methyltetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3-dichloro-6-methylquinoxaline;ethane;7-methyl-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;8-methyl-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;azide;trihydrochloride
CID 162173612

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl 4-(3-chloro-6,7-difluoroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7,8-difluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3-dichloro-6,7-difluoroquinoxaline;7,8-difluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;azide;hydrochloride?
The IUPAC name of sodium;tert-butyl 4-(3-chloro-6,7-difluoroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7,8-difluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3-dichloro-6,7-difluoroquinoxaline;7,8-difluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;azide;hydrochloride (CID 158514558) is sodium;tert-butyl 4-(3-chloro-6,7-difluoroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7,8-difluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3-dichloro-6,7-difluoroquinoxaline;7,8-difluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;azide;hydrochloride.
What is the SMILES notation for sodium;tert-butyl 4-(3-chloro-6,7-difluoroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7,8-difluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3-dichloro-6,7-difluoroquinoxaline;7,8-difluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;azide;hydrochloride?
The canonical SMILES for sodium;tert-butyl 4-(3-chloro-6,7-difluoroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7,8-difluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3-dichloro-6,7-difluoroquinoxaline;7,8-difluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;azide;hydrochloride is CC(C)(C)OC(=O)N1CCN(c2nc3cc(F)c(F)cc3n3nnnc23)CC1.CC(C)(C)OC(=O)N1CCN(c2nc3cc(F)c(F)cc3nc2Cl)CC1.CC(C)(C)OC(=O)N1CCNCC1.Cl.Fc1cc2nc(Cl)c(Cl)nc2cc1F.Fc1cc2nc(N3CCNCC3)c3nnnn3c2cc1F.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of sodium;tert-butyl 4-(3-chloro-6,7-difluoroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7,8-difluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3-dichloro-6,7-difluoroquinoxaline;7,8-difluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;azide;hydrochloride?
The InChIKey is JWZJUAYYQGWWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF2N4O2.C17H19F2N7O2.C12H11F2N7.C9H18N2O2.C8H2Cl2F2N2.ClH.N3.Na/c1-17(2,3)26-16(25)24-6-4-23(5-7-24)15-14(18)21-12-8-10(19)11(20)9-13(12)22-15;1-17(2,3)28-16(27)25-6-4-24(5-7-25)14-15-21-22-23-26(15)13-9-11(19)10(18)8-12(13)20-14;13-7-5-9-10(6-8(7)14)21-12(17-18-19-21)11(16-9)20-3-1-15-2-4-20;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-7-8(10)14-6-2-4(12)3(11)1-5(6)13-7;;1-3-2;/h8-9H,4-7H2,1-3H3;8-9H,4-7H2,1-3H3;5-6,15H,1-4H2;10H,4-7H2,1-3H3;1-2H;1H;;/q;;;;;;-1;+1.
What are the key properties of sodium;tert-butyl 4-(3-chloro-6,7-difluoroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7,8-difluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3-dichloro-6,7-difluoroquinoxaline;7,8-difluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;azide;hydrochloride?
sodium;tert-butyl 4-(3-chloro-6,7-difluoroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7,8-difluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3-dichloro-6,7-difluoroquinoxaline;7,8-difluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;azide;hydrochloride has a molecular weight of 1590.21 g/mol, XLogP of 8.32, 3 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl 4-(3-chloro-6,7-difluoroquinoxalin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(7,8-difluorotetrazolo[1,5-a]quinoxalin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3-dichloro-6,7-difluoroquinoxaline;7,8-difluoro-4-piperazin-1-yltetrazolo[1,5-a]quinoxaline;azide;hydrochloride is sourced from PubChem (CID 158514558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).