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

C77H92BClF4N8O8 — CID 158664413

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2ccnc3ccc(F)cc23)CC1.CC(C)(C)OC(=O)N1CCC(c2ccnc3ccc(F)cc23)CC1.Fc1ccc2nccc(C3CCNCC3)c2c1.Fc1ccc2nccc(Cl)c2c1
InChIInChI=1S/C19H23FN2O2.C19H21FN2O2.C16H28BNO4.C14H15FN2.C9H5ClFN/c2*1-19(2,3)24-18(23)22-10-7-13(8-11-22)15-6-9-21-17-5-4-14(20)12-16(15)17;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;15-11-1-2-14-13(9-11)12(5-8-17-14)10-3-6-16-7-4-10;10-8-3-4-12-9-2-1-6(11)5-7(8)9/h4-6,9,12-13H,7-8,10-11H2,1-3H3;4-7,9,12H,8,10-11H2,1-3H3;8H,9-11H2,1-7H3;1-2,5,8-10,16H,3-4,6-7H2;1-5H
InChIKeyIDEAKRWUFJHQPW-UHFFFAOYSA-N
MW1379.89 g/mol
LogP17.94
Rot. Bonds4

About 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

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 (PubChem CID 158664413) has the molecular formula C77H92BClF4N8O8 and a molecular weight of 1379.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158664413
Molecular FormulaC77H92BClF4N8O8
Molecular Weight1379.89 g/mol
Exact Mass1378.68
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2ccnc3ccc(F)cc23)CC1.CC(C)(C)OC(=O)N1CCC(c2ccnc3ccc(F)cc23)CC1.Fc1ccc2nccc(C3CCNCC3)c2c1.Fc1ccc2nccc(Cl)c2c1
InChIInChI=1S/C19H23FN2O2.C19H21FN2O2.C16H28BNO4.C14H15FN2.C9H5ClFN/c2*1-19(2,3)24-18(23)22-10-7-13(8-11-22)15-6-9-21-17-5-4-14(20)12-16(15)17;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;15-11-1-2-14-13(9-11)12(5-8-17-14)10-3-6-16-7-4-10;10-8-3-4-12-9-2-1-6(11)5-7(8)9/h4-6,9,12-13H,7-8,10-11H2,1-3H3;4-7,9,12H,8,10-11H2,1-3H3;8H,9-11H2,1-7H3;1-2,5,8-10,16H,3-4,6-7H2;1-5H
InChIKeyIDEAKRWUFJHQPW-UHFFFAOYSA-N
XLogP17.94
TPSA170.67 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001379.89
LogP ≤ 517.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;2-piperidin-4-yl-1-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethanone
CID 158693630
tert-butyl N-[(2-chloro-5-methyl-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride
CID 158852789
4-Chloro-2,6-dipyridin-4-ylpyridine;3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine
CID 157421213
Tert-butyl 4-quinolin-8-ylpiperidine-1-carboxylate;8-piperidin-4-ylquinoline;dihydrochloride
CID 157433712
5-bromoquinoline;tert-butyl 4-quinolin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-quinolin-5-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterioethane;5-piperidin-4-ylquinoline
CID 157562571
(2R)-2-[4-(6-boronoquinolin-4-yl)cyclohexyl]propanoic acid;(2R)-N-(4-chlorophenyl)-2-[4-(6-(18F)fluoroquinolin-4-yl)cyclohexyl]propanamide;(2R)-N-(4-chlorophenyl)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]cyclohexyl]propanamide;(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoic acid;(2R)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]cyclohexyl]propanoic acid
CID 157687237
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-(5-fluoroquinolin-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-fluoro-1,2,3,4-tetrahydroquinolin-8-yl)piperidine-1-carboxylate;carbanide;palladium
CID 158584160
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
Tert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;5-fluoro-8-piperidin-4-ylquinoline;hydrochloride
CID 159073830
Tert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;tert-butyl 4-(5-fluoro-1,2,3,4-tetrahydroquinolin-8-yl)piperidine-1-carboxylate
CID 159473079
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2ccnc3ccc(F)cc23)CC1.CC(C)(C)OC(=O)N1CCC(c2ccnc3ccc(F)cc23)CC1.Fc1ccc2nccc(C3CCNCC3)c2c1.Fc1ccc2nccc(Cl)c2c1.
What is the InChIKey of 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?
The InChIKey is IDEAKRWUFJHQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O2.C19H21FN2O2.C16H28BNO4.C14H15FN2.C9H5ClFN/c2*1-19(2,3)24-18(23)22-10-7-13(8-11-22)15-6-9-21-17-5-4-14(20)12-16(15)17;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;15-11-1-2-14-13(9-11)12(5-8-17-14)10-3-6-16-7-4-10;10-8-3-4-12-9-2-1-6(11)5-7(8)9/h4-6,9,12-13H,7-8,10-11H2,1-3H3;4-7,9,12H,8,10-11H2,1-3H3;8H,9-11H2,1-7H3;1-2,5,8-10,16H,3-4,6-7H2;1-5H.
What are the key properties of 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?
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 has a molecular weight of 1379.89 g/mol, XLogP of 17.94, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158664413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).