tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid

C32H38BCl2F2N11O3 — CID 123768057

IUPACtert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid
SMILESCB(O)N1CCN(c2nc3cc(Cl)cc(F)c3n3cnnc23)CC1.CC(C)(C)OC(=O)N1CCN(c2nc3cc(Cl)cc(F)c3nc2CN)CC1
InChIInChI=1S/C18H23ClFN5O2.C14H15BClFN6O/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/h8-9H,4-7,10,21H2,1-3H3;6-8,24H,2-5H2,1H3
InChIKeyOVZLQOFAFIIVJG-UHFFFAOYSA-N
MW744.44 g/mol
LogP4.24
Rot. Bonds4

About tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid

tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid (PubChem CID 123768057) has the molecular formula C32H38BCl2F2N11O3 and a molecular weight of 744.44 g/mol. Its IUPAC name is tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid.

Molecular Properties

Compound Nametert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid
PubChem CID123768057
Molecular FormulaC32H38BCl2F2N11O3
Molecular Weight744.44 g/mol
Exact Mass743.26
IUPAC Nametert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid
SMILESCB(O)N1CCN(c2nc3cc(Cl)cc(F)c3n3cnnc23)CC1.CC(C)(C)OC(=O)N1CCN(c2nc3cc(Cl)cc(F)c3nc2CN)CC1
InChIInChI=1S/C18H23ClFN5O2.C14H15BClFN6O/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/h8-9H,4-7,10,21H2,1-3H3;6-8,24H,2-5H2,1H3
InChIKeyOVZLQOFAFIIVJG-UHFFFAOYSA-N
XLogP4.24
TPSA154.37 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.44
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid with MolForge

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Related Compounds

Ethyl 4-({8-chloro-[1,2,4]triazolo[4,3-A]quinoxalin-4-YL}amino)piperidine-1-carboxylate
CID 6624642
Tert-butyl 4-(8-chloro-6-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate
CID 117766322
tert-Butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-5,6-dihydropyridine-1(2H)-carboxylate
CID 58475455
Tert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate
CID 58476008
Tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;tert-butyl 4-(3,7-dichloro-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;diethoxymethoxyethane;hydrazine;methyl(piperazin-1-yl)borinic acid;2,3,7-trichloro-5-fluoroquinoxaline;dihydrochloride
CID 160311895
Tert-butyl 4-(7-chloro-5-fluoro-3-hydrazinylquinoxalin-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 160655742
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
Tert-butyl 4-(6-chloro-8-fluoroquinoxalin-2-yl)piperidine-1-carboxylate;tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-8-fluoroquinoxalin-2-yl]piperidine-1-carboxylate;6-chloro-2,8-dimethylimidazo[1,2-b]pyridazine;6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-8-fluoro-2-piperidin-4-ylquinoxaline;hydrochloride
CID 167584854

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid?
The IUPAC name of tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid (CID 123768057) is tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid.
What is the SMILES notation for tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid?
The canonical SMILES for tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid is CB(O)N1CCN(c2nc3cc(Cl)cc(F)c3n3cnnc23)CC1.CC(C)(C)OC(=O)N1CCN(c2nc3cc(Cl)cc(F)c3nc2CN)CC1.
What is the InChIKey of tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid?
The InChIKey is OVZLQOFAFIIVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN5O2.C14H15BClFN6O/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/h8-9H,4-7,10,21H2,1-3H3;6-8,24H,2-5H2,1H3.
What are the key properties of tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid?
tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid has a molecular weight of 744.44 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 13 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;[4-(7-chloro-9-fluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazin-1-yl]-methylborinic acid is sourced from PubChem (CID 123768057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).