tert-butyl N-(2-chloroquinolin-8-yl)carbamate;tert-butyl N-[2-(4-fluorophenyl)quinolin-8-yl]carbamate;tert-butyl N-(1-oxidoquinolin-1-ium-8-yl)carbamate;2-(4-fluorophenyl)quinolin-8-amine;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-oxidoquinolin-1-ium-8-amine

C84H85BClF3N10O10 — CID 162228096

IUPACtert-butyl N-(2-chloroquinolin-8-yl)carbamate;tert-butyl N-[2-(4-fluorophenyl)quinolin-8-yl]carbamate;tert-butyl N-(1-oxidoquinolin-1-ium-8-yl)carbamate;2-(4-fluorophenyl)quinolin-8-amine;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-oxidoquinolin-1-ium-8-amine
SMILESCC(C)(C)OC(=O)Nc1cccc2ccc(-c3ccc(F)cc3)nc12.CC(C)(C)OC(=O)Nc1cccc2ccc(Cl)nc12.CC(C)(C)OC(=O)Nc1cccc2ccc[n+]([O-])c12.CC1(C)OB(c2ccc(F)cc2)OC1(C)C.Nc1cccc2ccc(-c3ccc(F)cc3)nc12.Nc1cccc2ccc[n+]([O-])c12
InChIInChI=1S/C20H19FN2O2.C15H11FN2.C14H15ClN2O2.C14H16N2O3.C12H16BFO2.C9H8N2O/c1-20(2,3)25-19(24)23-17-6-4-5-14-9-12-16(22-18(14)17)13-7-10-15(21)11-8-13;16-12-7-4-10(5-8-12)14-9-6-11-2-1-3-13(17)15(11)18-14;1-14(2,3)19-13(18)16-10-6-4-5-9-7-8-11(15)17-12(9)10;1-14(2,3)19-13(17)15-11-8-4-6-10-7-5-9-16(18)12(10)11;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;10-8-5-1-3-7-4-2-6-11(12)9(7)8/h4-12H,1-3H3,(H,23,24);1-9H,17H2;4-8H,1-3H3,(H,16,18);4-9H,1-3H3,(H,15,17);5-8H,1-4H3;1-6H,10H2
InChIKeyZVAMHUDTDUFWSU-UHFFFAOYSA-N
MW1497.92 g/mol
LogP19.25
Rot. Bonds6

About tert-butyl N-(2-chloroquinolin-8-yl)carbamate;tert-butyl N-[2-(4-fluorophenyl)quinolin-8-yl]carbamate;tert-butyl N-(1-oxidoquinolin-1-ium-8-yl)carbamate;2-(4-fluorophenyl)quinolin-8-amine;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-oxidoquinolin-1-ium-8-amine

tert-butyl N-(2-chloroquinolin-8-yl)carbamate;tert-butyl N-[2-(4-fluorophenyl)quinolin-8-yl]carbamate;tert-butyl N-(1-oxidoquinolin-1-ium-8-yl)carbamate;2-(4-fluorophenyl)quinolin-8-amine;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-oxidoquinolin-1-ium-8-amine (PubChem CID 162228096) has the molecular formula C84H85BClF3N10O10 and a molecular weight of 1497.92 g/mol. Its IUPAC name is tert-butyl N-(2-chloroquinolin-8-yl)carbamate;tert-butyl N-[2-(4-fluorophenyl)quinolin-8-yl]carbamate;tert-butyl N-(1-oxidoquinolin-1-ium-8-yl)carbamate;2-(4-fluorophenyl)quinolin-8-amine;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-oxidoquinolin-1-ium-8-amine.

Molecular Properties

Compound Nametert-butyl N-(2-chloroquinolin-8-yl)carbamate;tert-butyl N-[2-(4-fluorophenyl)quinolin-8-yl]carbamate;tert-butyl N-(1-oxidoquinolin-1-ium-8-yl)carbamate;2-(4-fluorophenyl)quinolin-8-amine;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-oxidoquinolin-1-ium-8-amine
PubChem CID162228096
Molecular FormulaC84H85BClF3N10O10
Molecular Weight1497.92 g/mol
Exact Mass1496.62
IUPAC Nametert-butyl N-(2-chloroquinolin-8-yl)carbamate;tert-butyl N-[2-(4-fluorophenyl)quinolin-8-yl]carbamate;tert-butyl N-(1-oxidoquinolin-1-ium-8-yl)carbamate;2-(4-fluorophenyl)quinolin-8-amine;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-oxidoquinolin-1-ium-8-amine
SMILESCC(C)(C)OC(=O)Nc1cccc2ccc(-c3ccc(F)cc3)nc12.CC(C)(C)OC(=O)Nc1cccc2ccc(Cl)nc12.CC(C)(C)OC(=O)Nc1cccc2ccc[n+]([O-])c12.CC1(C)OB(c2ccc(F)cc2)OC1(C)C.Nc1cccc2ccc(-c3ccc(F)cc3)nc12.Nc1cccc2ccc[n+]([O-])c12
InChIInChI=1S/C20H19FN2O2.C15H11FN2.C14H15ClN2O2.C14H16N2O3.C12H16BFO2.C9H8N2O/c1-20(2,3)25-19(24)23-17-6-4-5-14-9-12-16(22-18(14)17)13-7-10-15(21)11-8-13;16-12-7-4-10(5-8-12)14-9-6-11-2-1-3-13(17)15(11)18-14;1-14(2,3)19-13(18)16-10-6-4-5-9-7-8-11(15)17-12(9)10;1-14(2,3)19-13(17)15-11-8-4-6-10-7-5-9-16(18)12(10)11;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;10-8-5-1-3-7-4-2-6-11(12)9(7)8/h4-12H,1-3H3,(H,23,24);1-9H,17H2;4-8H,1-3H3,(H,16,18);4-9H,1-3H3,(H,15,17);5-8H,1-4H3;1-6H,10H2
InChIKeyZVAMHUDTDUFWSU-UHFFFAOYSA-N
XLogP19.25
TPSA278.04 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001497.92
LogP ≤ 519.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-chloroquinolin-8-yl)carbamate;tert-butyl N-[2-(6-fluoro-3-pyridinyl)quinolin-8-yl]carbamate;N-ethyl-2-(6-fluoro-3-pyridinyl)-N-methylquinolin-8-amine;8-ethyl-2-(6-fluoro-3-pyridinyl)quinoline;(6-fluoro-3-pyridinyl)boronic acid;2-(6-fluoro-3-pyridinyl)-N-methylquinolin-8-amine
CID 157721946
tert-butyl 4-(6-fluoroquinolin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(6-fluoroquinolin-4-yl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-6-fluoroquinoline;6-fluoro-4-piperidin-4-ylquinoline
CID 158664413
2-(4-amino-3-fluorophenyl)-N,N-dimethylquinolin-6-amine;tert-butyl N-[4-[6-(dimethylamino)quinolin-2-yl]-2-fluorophenyl]carbamate;tert-butyl N-[2-fluoro-4-[6-[formyl(methyl)amino]quinolin-2-yl]phenyl]carbamate;N-(2-chloroquinolin-6-yl)-N-methylformamide;[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;N-(1-hydroxyquinolin-1-ium-6-yl)-N-methylformamide;N-methyl-N-quinolin-6-ylformamide
CID 159018981
2-(4-amino-3-fluorophenyl)-N,N-dimethylquinolin-6-amine;tert-butyl N-[4-[6-(dimethylamino)quinolin-2-yl]-2-fluorophenyl]carbamate;tert-butyl N-[2-fluoro-4-[6-[formyl(methyl)amino]quinolin-2-yl]phenyl]carbamate;N-(2-chloroquinolin-6-yl)-N-methylformamide;[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;N-methyl-N-(1-oxidoquinolin-1-ium-6-yl)formamide;N-methyl-N-quinolin-6-ylformamide
CID 159540044
2-(4-amino-3-fluorophenyl)-N,N-dimethylquinolin-6-amine;tert-butyl N-[4-[6-(dimethylamino)quinolin-2-yl]-2-fluorophenyl]carbamate;tert-butyl N-[2-fluoro-4-[6-[formyl(methyl)amino]quinolin-2-yl]phenyl]carbamate;N-(2-chloroquinolin-6-yl)-N-methylformamide;[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;N-methyl-N-(1-oxidoquinolin-1-ium-6-yl)formamide;N-methyl-N-(1,2,3,4-tetrahydroquinolin-6-yl)formamide
CID 160045869
tert-butyl N-(4-methyl-6-phenyl-3-pyridinyl)carbamate;tert-butyl N-(6-phenyl-3-pyridinyl)carbamate;2-chloro-5-nitropyridine;5-nitro-2-phenylpyridine
CID 160153998
tert-butyl N-[2-(4-fluorophenyl)quinolin-8-yl]carbamate;tert-butyl N-(1-oxidoquinolin-1-ium-8-yl)carbamate;tert-butyl N-quinolin-8-ylcarbamate;2-(4-fluorophenyl)quinolin-8-amine;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-oxidoquinolin-1-ium-8-amine
CID 160436101
2,6-Dichloro-4-phenylpyridine;2-[6-(1,10-phenanthrolin-2-yl)-4-phenyl-2-pyridinyl]-1,10-phenanthroline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,10-phenanthroline
CID 161395848

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chloroquinolin-8-yl)carbamate;tert-butyl N-[2-(4-fluorophenyl)quinolin-8-yl]carbamate;tert-butyl N-(1-oxidoquinolin-1-ium-8-yl)carbamate;2-(4-fluorophenyl)quinolin-8-amine;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-oxidoquinolin-1-ium-8-amine?
The IUPAC name of tert-butyl N-(2-chloroquinolin-8-yl)carbamate;tert-butyl N-[2-(4-fluorophenyl)quinolin-8-yl]carbamate;tert-butyl N-(1-oxidoquinolin-1-ium-8-yl)carbamate;2-(4-fluorophenyl)quinolin-8-amine;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-oxidoquinolin-1-ium-8-amine (CID 162228096) is tert-butyl N-(2-chloroquinolin-8-yl)carbamate;tert-butyl N-[2-(4-fluorophenyl)quinolin-8-yl]carbamate;tert-butyl N-(1-oxidoquinolin-1-ium-8-yl)carbamate;2-(4-fluorophenyl)quinolin-8-amine;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-oxidoquinolin-1-ium-8-amine.
What is the SMILES notation for tert-butyl N-(2-chloroquinolin-8-yl)carbamate;tert-butyl N-[2-(4-fluorophenyl)quinolin-8-yl]carbamate;tert-butyl N-(1-oxidoquinolin-1-ium-8-yl)carbamate;2-(4-fluorophenyl)quinolin-8-amine;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-oxidoquinolin-1-ium-8-amine?
The canonical SMILES for tert-butyl N-(2-chloroquinolin-8-yl)carbamate;tert-butyl N-[2-(4-fluorophenyl)quinolin-8-yl]carbamate;tert-butyl N-(1-oxidoquinolin-1-ium-8-yl)carbamate;2-(4-fluorophenyl)quinolin-8-amine;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-oxidoquinolin-1-ium-8-amine is CC(C)(C)OC(=O)Nc1cccc2ccc(-c3ccc(F)cc3)nc12.CC(C)(C)OC(=O)Nc1cccc2ccc(Cl)nc12.CC(C)(C)OC(=O)Nc1cccc2ccc[n+]([O-])c12.CC1(C)OB(c2ccc(F)cc2)OC1(C)C.Nc1cccc2ccc(-c3ccc(F)cc3)nc12.Nc1cccc2ccc[n+]([O-])c12.
What is the InChIKey of tert-butyl N-(2-chloroquinolin-8-yl)carbamate;tert-butyl N-[2-(4-fluorophenyl)quinolin-8-yl]carbamate;tert-butyl N-(1-oxidoquinolin-1-ium-8-yl)carbamate;2-(4-fluorophenyl)quinolin-8-amine;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-oxidoquinolin-1-ium-8-amine?
The InChIKey is ZVAMHUDTDUFWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2.C15H11FN2.C14H15ClN2O2.C14H16N2O3.C12H16BFO2.C9H8N2O/c1-20(2,3)25-19(24)23-17-6-4-5-14-9-12-16(22-18(14)17)13-7-10-15(21)11-8-13;16-12-7-4-10(5-8-12)14-9-6-11-2-1-3-13(17)15(11)18-14;1-14(2,3)19-13(18)16-10-6-4-5-9-7-8-11(15)17-12(9)10;1-14(2,3)19-13(17)15-11-8-4-6-10-7-5-9-16(18)12(10)11;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;10-8-5-1-3-7-4-2-6-11(12)9(7)8/h4-12H,1-3H3,(H,23,24);1-9H,17H2;4-8H,1-3H3,(H,16,18);4-9H,1-3H3,(H,15,17);5-8H,1-4H3;1-6H,10H2.
What are the key properties of tert-butyl N-(2-chloroquinolin-8-yl)carbamate;tert-butyl N-[2-(4-fluorophenyl)quinolin-8-yl]carbamate;tert-butyl N-(1-oxidoquinolin-1-ium-8-yl)carbamate;2-(4-fluorophenyl)quinolin-8-amine;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-oxidoquinolin-1-ium-8-amine?
tert-butyl N-(2-chloroquinolin-8-yl)carbamate;tert-butyl N-[2-(4-fluorophenyl)quinolin-8-yl]carbamate;tert-butyl N-(1-oxidoquinolin-1-ium-8-yl)carbamate;2-(4-fluorophenyl)quinolin-8-amine;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-oxidoquinolin-1-ium-8-amine has a molecular weight of 1497.92 g/mol, XLogP of 19.25, 6 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-chloroquinolin-8-yl)carbamate;tert-butyl N-[2-(4-fluorophenyl)quinolin-8-yl]carbamate;tert-butyl N-(1-oxidoquinolin-1-ium-8-yl)carbamate;2-(4-fluorophenyl)quinolin-8-amine;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-oxidoquinolin-1-ium-8-amine is sourced from PubChem (CID 162228096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).