tert-butyl 5-bromo-2,3-dihydroimidazo[1,2-a]imidazole-1-carboxylate;6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-3-(2,3-dihydro-1H-imidazo[1,2-a]imidazol-5-yl)quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid

C51H42BBrCl2F2N12O4 — CID 159353858

IUPACtert-butyl 5-bromo-2,3-dihydroimidazo[1,2-a]imidazole-1-carboxylate;6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-3-(2,3-dihydro-1H-imidazo[1,2-a]imidazol-5-yl)quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCn2c(Br)cnc21.Fc1ccc(Cl)cc1-c1[nH]cnc1-c1ccc2ncc(-c3cnc4n3CCN4)cc2c1.OB(O)c1cnc2ccc(-c3nc[nH]c3-c3cc(Cl)ccc3F)cc2c1
InChIInChI=1S/C23H16ClFN6.C18H12BClFN3O2.C10H14BrN3O2/c24-16-2-3-18(25)17(9-16)22-21(29-12-30-22)13-1-4-19-14(7-13)8-15(10-27-19)20-11-28-23-26-5-6-31(20)23;20-13-2-3-15(21)14(7-13)18-17(23-9-24-18)10-1-4-16-11(5-10)6-12(8-22-16)19(25)26;1-10(2,3)16-9(15)14-5-4-13-7(11)6-12-8(13)14/h1-4,7-12H,5-6H2,(H,26,28)(H,29,30);1-9,25-26H,(H,23,24);6H,4-5H2,1-3H3
InChIKeyLHQZWQCIRSVGOO-UHFFFAOYSA-N
MW1086.59 g/mol
LogP10.54
Rot. Bonds6

About tert-butyl 5-bromo-2,3-dihydroimidazo[1,2-a]imidazole-1-carboxylate;6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-3-(2,3-dihydro-1H-imidazo[1,2-a]imidazol-5-yl)quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid

tert-butyl 5-bromo-2,3-dihydroimidazo[1,2-a]imidazole-1-carboxylate;6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-3-(2,3-dihydro-1H-imidazo[1,2-a]imidazol-5-yl)quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid (PubChem CID 159353858) has the molecular formula C51H42BBrCl2F2N12O4 and a molecular weight of 1086.59 g/mol. Its IUPAC name is tert-butyl 5-bromo-2,3-dihydroimidazo[1,2-a]imidazole-1-carboxylate;6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-3-(2,3-dihydro-1H-imidazo[1,2-a]imidazol-5-yl)quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid.

Molecular Properties

Compound Nametert-butyl 5-bromo-2,3-dihydroimidazo[1,2-a]imidazole-1-carboxylate;6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-3-(2,3-dihydro-1H-imidazo[1,2-a]imidazol-5-yl)quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid
PubChem CID159353858
Molecular FormulaC51H42BBrCl2F2N12O4
Molecular Weight1086.59 g/mol
Exact Mass1084.21
IUPAC Nametert-butyl 5-bromo-2,3-dihydroimidazo[1,2-a]imidazole-1-carboxylate;6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-3-(2,3-dihydro-1H-imidazo[1,2-a]imidazol-5-yl)quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCn2c(Br)cnc21.Fc1ccc(Cl)cc1-c1[nH]cnc1-c1ccc2ncc(-c3cnc4n3CCN4)cc2c1.OB(O)c1cnc2ccc(-c3nc[nH]c3-c3cc(Cl)ccc3F)cc2c1
InChIInChI=1S/C23H16ClFN6.C18H12BClFN3O2.C10H14BrN3O2/c24-16-2-3-18(25)17(9-16)22-21(29-12-30-22)13-1-4-19-14(7-13)8-15(10-27-19)20-11-28-23-26-5-6-31(20)23;20-13-2-3-15(21)14(7-13)18-17(23-9-24-18)10-1-4-16-11(5-10)6-12(8-22-16)19(25)26;1-10(2,3)16-9(15)14-5-4-13-7(11)6-12-8(13)14/h1-4,7-12H,5-6H2,(H,26,28)(H,29,30);1-9,25-26H,(H,23,24);6H,4-5H2,1-3H3
InChIKeyLHQZWQCIRSVGOO-UHFFFAOYSA-N
XLogP10.54
TPSA200.81 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.59
LogP ≤ 510.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 5-bromo-2,3-dihydroimidazo[1,2-a]imidazole-1-carboxylate;6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-3-(2,3-dihydro-1H-imidazo[1,2-a]imidazol-5-yl)quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid with MolForge

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Related Compounds

2-[[4-(3-bromoquinolin-6-yl)-5-(3-chlorophenyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine
CID 157228835
3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinoline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-3-(1H-pyrazol-4-yl)quinoline
CID 157581690
3-bromo-6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159543408
2-[[4-(3-bromoquinolin-6-yl)-5-(5-chloro-2,4-difluorophenyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine
CID 161190937

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-2,3-dihydroimidazo[1,2-a]imidazole-1-carboxylate;6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-3-(2,3-dihydro-1H-imidazo[1,2-a]imidazol-5-yl)quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid?
The IUPAC name of tert-butyl 5-bromo-2,3-dihydroimidazo[1,2-a]imidazole-1-carboxylate;6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-3-(2,3-dihydro-1H-imidazo[1,2-a]imidazol-5-yl)quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid (CID 159353858) is tert-butyl 5-bromo-2,3-dihydroimidazo[1,2-a]imidazole-1-carboxylate;6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-3-(2,3-dihydro-1H-imidazo[1,2-a]imidazol-5-yl)quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid.
What is the SMILES notation for tert-butyl 5-bromo-2,3-dihydroimidazo[1,2-a]imidazole-1-carboxylate;6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-3-(2,3-dihydro-1H-imidazo[1,2-a]imidazol-5-yl)quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid?
The canonical SMILES for tert-butyl 5-bromo-2,3-dihydroimidazo[1,2-a]imidazole-1-carboxylate;6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-3-(2,3-dihydro-1H-imidazo[1,2-a]imidazol-5-yl)quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid is CC(C)(C)OC(=O)N1CCn2c(Br)cnc21.Fc1ccc(Cl)cc1-c1[nH]cnc1-c1ccc2ncc(-c3cnc4n3CCN4)cc2c1.OB(O)c1cnc2ccc(-c3nc[nH]c3-c3cc(Cl)ccc3F)cc2c1.
What is the InChIKey of tert-butyl 5-bromo-2,3-dihydroimidazo[1,2-a]imidazole-1-carboxylate;6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-3-(2,3-dihydro-1H-imidazo[1,2-a]imidazol-5-yl)quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid?
The InChIKey is LHQZWQCIRSVGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN6.C18H12BClFN3O2.C10H14BrN3O2/c24-16-2-3-18(25)17(9-16)22-21(29-12-30-22)13-1-4-19-14(7-13)8-15(10-27-19)20-11-28-23-26-5-6-31(20)23;20-13-2-3-15(21)14(7-13)18-17(23-9-24-18)10-1-4-16-11(5-10)6-12(8-22-16)19(25)26;1-10(2,3)16-9(15)14-5-4-13-7(11)6-12-8(13)14/h1-4,7-12H,5-6H2,(H,26,28)(H,29,30);1-9,25-26H,(H,23,24);6H,4-5H2,1-3H3.
What are the key properties of tert-butyl 5-bromo-2,3-dihydroimidazo[1,2-a]imidazole-1-carboxylate;6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-3-(2,3-dihydro-1H-imidazo[1,2-a]imidazol-5-yl)quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid?
tert-butyl 5-bromo-2,3-dihydroimidazo[1,2-a]imidazole-1-carboxylate;6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-3-(2,3-dihydro-1H-imidazo[1,2-a]imidazol-5-yl)quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid has a molecular weight of 1086.59 g/mol, XLogP of 10.54, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-2,3-dihydroimidazo[1,2-a]imidazole-1-carboxylate;6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-3-(2,3-dihydro-1H-imidazo[1,2-a]imidazol-5-yl)quinoline;[6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]boronic acid is sourced from PubChem (CID 159353858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).