5-bromo-8-fluoroquinoline;tert-butyl 4-(8-fluoroquinolin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(8-fluoroquinolin-5-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;deuterioethane;8-fluoro-5-piperidin-4-ylquinoline

C79H98BBrF4N8O8 — CID 159780267

About 5-bromo-8-fluoroquinoline;tert-butyl 4-(8-fluoroquinolin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(8-fluoroquinolin-5-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;deuterioethane;8-fluoro-5-piperidin-4-ylquinoline

5-bromo-8-fluoroquinoline;tert-butyl 4-(8-fluoroquinolin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(8-fluoroquinolin-5-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;deuterioethane;8-fluoro-5-piperidin-4-ylquinoline (PubChem CID 159780267) has the molecular formula C79H98BBrF4N8O8 and a molecular weight of 1455.42 g/mol. Its IUPAC name is 5-bromo-8-fluoroquinoline;tert-butyl 4-(8-fluoroquinolin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(8-fluoroquinolin-5-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;deuterioethane;8-fluoro-5-piperidin-4-ylquinoline.

Molecular Properties

• Compound Name: 5-bromo-8-fluoroquinoline;tert-butyl 4-(8-fluoroquinolin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(8-fluoroquinolin-5-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;deuterioethane;8-fluoro-5-piperidin-4-ylquinoline
• PubChem CID: 159780267
• Molecular Formula: C79H98BBrF4N8O8
• Molecular Weight: 1455.42 g/mol
• Exact Mass: 1453.68
• IUPAC Name: 5-bromo-8-fluoroquinoline;tert-butyl 4-(8-fluoroquinolin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(8-fluoroquinolin-5-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;deuterioethane;8-fluoro-5-piperidin-4-ylquinoline
• SMILES: CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2ccc(F)c3ncccc23)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(F)c3ncccc23)CC1.Fc1ccc(Br)c2cccnc12.Fc1ccc(C2CCNCC2)c2cccnc12.[2H]CC
• InChI: InChI=1S/C19H23FN2O2.C19H21FN2O2.C16H28BNO4.C14H15FN2.C9H5BrFN.C2H6/c2*1-19(2,3)24-18(23)22-11-8-13(9-12-22)14-6-7-16(20)17-15(14)5-4-10-21-17;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;15-13-4-3-11(10-5-8-16-9-6-10)12-2-1-7-17-14(12)13;10-7-3-4-8(11)9-6(7)2-1-5-12-9;1-2/h4-7,10,13H,8-9,11-12H2,1-3H3;4-8,10H,9,11-12H2,1-3H3;8H,9-11H2,1-7H3;1-4,7,10,16H,5-6,8-9H2;1-5H;1-2H3/i;;;;;1D
• InChIKey: NHGOWVZBKNJFRV-WTMQMJMGSA-N
• XLogP: 19.08
• TPSA: 170.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1455.42
LogP ≤ 5	19.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-fluoroquinoline;tert-butyl 4-(8-fluoroquinolin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(8-fluoroquinolin-5-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;deuterioethane;8-fluoro-5-piperidin-4-ylquinoline?

The IUPAC name of 5-bromo-8-fluoroquinoline;tert-butyl 4-(8-fluoroquinolin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(8-fluoroquinolin-5-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;deuterioethane;8-fluoro-5-piperidin-4-ylquinoline (CID 159780267) is 5-bromo-8-fluoroquinoline;tert-butyl 4-(8-fluoroquinolin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(8-fluoroquinolin-5-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;deuterioethane;8-fluoro-5-piperidin-4-ylquinoline.

What is the SMILES notation for 5-bromo-8-fluoroquinoline;tert-butyl 4-(8-fluoroquinolin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(8-fluoroquinolin-5-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;deuterioethane;8-fluoro-5-piperidin-4-ylquinoline?

The canonical SMILES for 5-bromo-8-fluoroquinoline;tert-butyl 4-(8-fluoroquinolin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(8-fluoroquinolin-5-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;deuterioethane;8-fluoro-5-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(c2ccc(F)c3ncccc23)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(F)c3ncccc23)CC1.Fc1ccc(Br)c2cccnc12.Fc1ccc(C2CCNCC2)c2cccnc12.[2H]CC.

What is the InChIKey of 5-bromo-8-fluoroquinoline;tert-butyl 4-(8-fluoroquinolin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(8-fluoroquinolin-5-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;deuterioethane;8-fluoro-5-piperidin-4-ylquinoline?

The InChIKey is NHGOWVZBKNJFRV-WTMQMJMGSA-N. The full InChI is InChI=1S/C19H23FN2O2.C19H21FN2O2.C16H28BNO4.C14H15FN2.C9H5BrFN.C2H6/c2*1-19(2,3)24-18(23)22-11-8-13(9-12-22)14-6-7-16(20)17-15(14)5-4-10-21-17;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;15-13-4-3-11(10-5-8-16-9-6-10)12-2-1-7-17-14(12)13;10-7-3-4-8(11)9-6(7)2-1-5-12-9;1-2/h4-7,10,13H,8-9,11-12H2,1-3H3;4-8,10H,9,11-12H2,1-3H3;8H,9-11H2,1-7H3;1-4,7,10,16H,5-6,8-9H2;1-5H;1-2H3/i;;;;;1D.

What are the key properties of 5-bromo-8-fluoroquinoline;tert-butyl 4-(8-fluoroquinolin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(8-fluoroquinolin-5-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;deuterioethane;8-fluoro-5-piperidin-4-ylquinoline?

5-bromo-8-fluoroquinoline;tert-butyl 4-(8-fluoroquinolin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(8-fluoroquinolin-5-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;deuterioethane;8-fluoro-5-piperidin-4-ylquinoline has a molecular weight of 1455.42 g/mol, XLogP of 19.08, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-8-fluoroquinoline;tert-butyl 4-(8-fluoroquinolin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(8-fluoroquinolin-5-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;deuterioethane;8-fluoro-5-piperidin-4-ylquinoline is sourced from PubChem (CID 159780267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).