2-amino-5-bromo-3-fluorobenzaldehyde;6-bromo-2-chloro-8-fluoroquinoline-3-carboxylic acid;5-(6-bromo-2-chloro-8-fluoroquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;ethyl 6-bromo-2-chloro-8-fluoroquinoline-3-carboxylate;ethyl 6-bromo-8-fluoro-2-oxo-1H-quinoline-3-carboxylate;8-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-one

C136H122Br6Cl3F9N24O19 — CID 158769871

About 2-amino-5-bromo-3-fluorobenzaldehyde;6-bromo-2-chloro-8-fluoroquinoline-3-carboxylic acid;5-(6-bromo-2-chloro-8-fluoroquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;ethyl 6-bromo-2-chloro-8-fluoroquinoline-3-carboxylate;ethyl 6-bromo-8-fluoro-2-oxo-1H-quinoline-3-carboxylate;8-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-one

2-amino-5-bromo-3-fluorobenzaldehyde;6-bromo-2-chloro-8-fluoroquinoline-3-carboxylic acid;5-(6-bromo-2-chloro-8-fluoroquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;ethyl 6-bromo-2-chloro-8-fluoroquinoline-3-carboxylate;ethyl 6-bromo-8-fluoro-2-oxo-1H-quinoline-3-carboxylate;8-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-one (PubChem CID 158769871) has the molecular formula C136H122Br6Cl3F9N24O19 and a molecular weight of 3153.39 g/mol. Its IUPAC name is 2-amino-5-bromo-3-fluorobenzaldehyde;6-bromo-2-chloro-8-fluoroquinoline-3-carboxylic acid;5-(6-bromo-2-chloro-8-fluoroquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;ethyl 6-bromo-2-chloro-8-fluoroquinoline-3-carboxylate;ethyl 6-bromo-8-fluoro-2-oxo-1H-quinoline-3-carboxylate;8-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-one.

Molecular Properties

• Compound Name: 2-amino-5-bromo-3-fluorobenzaldehyde;6-bromo-2-chloro-8-fluoroquinoline-3-carboxylic acid;5-(6-bromo-2-chloro-8-fluoroquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;ethyl 6-bromo-2-chloro-8-fluoroquinoline-3-carboxylate;ethyl 6-bromo-8-fluoro-2-oxo-1H-quinoline-3-carboxylate;8-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-one
• PubChem CID: 158769871
• Molecular Formula: C136H122Br6Cl3F9N24O19
• Molecular Weight: 3153.39 g/mol
• Exact Mass: 3144.33
• IUPAC Name: 2-amino-5-bromo-3-fluorobenzaldehyde;6-bromo-2-chloro-8-fluoroquinoline-3-carboxylic acid;5-(6-bromo-2-chloro-8-fluoroquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;ethyl 6-bromo-2-chloro-8-fluoroquinoline-3-carboxylate;ethyl 6-bromo-8-fluoro-2-oxo-1H-quinoline-3-carboxylate;8-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-one
• SMILES: CCOC(=O)c1cc2cc(Br)cc(F)c2[nH]c1=O.CCOC(=O)c1cc2cc(Br)cc(F)c2nc1Cl.CCc1cc(F)c2nc(N3CCC(=O)CC3)c(-c3nc(C)no3)cc2c1.CCc1cc(F)c2nc(N3CCC(N[C@@H]4CCCOC4)CC3)c(-c3nc(C)no3)cc2c1.CCc1cc(F)c2nc(N3CCC4(CC3)OCCO4)c(-c3nc(C)no3)cc2c1.Cc1noc(-c2cc3cc(Br)cc(F)c3nc2Cl)n1.Cc1noc(-c2cc3cc(Br)cc(F)c3nc2N2CCC3(CC2)OCCO3)n1.Nc1c(F)cc(Br)cc1C=O.O=C(O)c1cc2cc(Br)cc(F)c2nc1Cl
• InChI: InChI=1S/C24H30FN5O2.C21H23FN4O3.C19H18BrFN4O3.C19H19FN4O2.C12H6BrClFN3O.C12H8BrClFNO2.C12H9BrFNO3.C10H4BrClFNO2.C7H5BrFNO/c1-3-16-11-17-13-20(24-26-15(2)29-32-24)23(28-22(17)21(25)12-16)30-8-6-18(7-9-30)27-19-5-4-10-31-14-19;1-3-14-10-15-12-16(20-23-13(2)25-29-20)19(24-18(15)17(22)11-14)26-6-4-21(5-7-26)27-8-9-28-21;1-11-22-18(28-24-11)14-9-12-8-13(20)10-15(21)16(12)23-17(14)25-4-2-19(3-5-25)26-6-7-27-19;1-3-12-8-13-10-15(19-21-11(2)23-26-19)18(22-17(13)16(20)9-12)24-6-4-14(25)5-7-24;1-5-16-12(19-18-5)8-3-6-2-7(13)4-9(15)10(6)17-11(8)14;1-2-18-12(17)8-4-6-3-7(13)5-9(15)10(6)16-11(8)14;1-2-18-12(17)8-4-6-3-7(13)5-9(14)10(6)15-11(8)16;11-5-1-4-2-6(10(15)16)9(12)14-8(4)7(13)3-5;8-5-1-4(3-11)7(10)6(9)2-5/h11-13,18-19,27H,3-10,14H2,1-2H3;10-12H,3-9H2,1-2H3;8-10H,2-7H2,1H3;8-10H,3-7H2,1-2H3;2-4H,1H3;3-5H,2H2,1H3;3-5H,2H2,1H3,(H,15,16);1-3H,(H,15,16);1-3H,10H2/t19-;;;;;;;;/m1......../s1
• InChIKey: IPSNXNYICRALQQ-MUMIGORTSA-N
• XLogP: 31.16
• TPSA: 538.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 41
• Rotatable Bonds: 20
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3153.39
LogP ≤ 5	31.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-3-fluorobenzaldehyde;6-bromo-2-chloro-8-fluoroquinoline-3-carboxylic acid;5-(6-bromo-2-chloro-8-fluoroquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;ethyl 6-bromo-2-chloro-8-fluoroquinoline-3-carboxylate;ethyl 6-bromo-8-fluoro-2-oxo-1H-quinoline-3-carboxylate;8-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-one?

The IUPAC name of 2-amino-5-bromo-3-fluorobenzaldehyde;6-bromo-2-chloro-8-fluoroquinoline-3-carboxylic acid;5-(6-bromo-2-chloro-8-fluoroquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;ethyl 6-bromo-2-chloro-8-fluoroquinoline-3-carboxylate;ethyl 6-bromo-8-fluoro-2-oxo-1H-quinoline-3-carboxylate;8-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-one (CID 158769871) is 2-amino-5-bromo-3-fluorobenzaldehyde;6-bromo-2-chloro-8-fluoroquinoline-3-carboxylic acid;5-(6-bromo-2-chloro-8-fluoroquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;ethyl 6-bromo-2-chloro-8-fluoroquinoline-3-carboxylate;ethyl 6-bromo-8-fluoro-2-oxo-1H-quinoline-3-carboxylate;8-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-one.

What is the SMILES notation for 2-amino-5-bromo-3-fluorobenzaldehyde;6-bromo-2-chloro-8-fluoroquinoline-3-carboxylic acid;5-(6-bromo-2-chloro-8-fluoroquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;ethyl 6-bromo-2-chloro-8-fluoroquinoline-3-carboxylate;ethyl 6-bromo-8-fluoro-2-oxo-1H-quinoline-3-carboxylate;8-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-one?

The canonical SMILES for 2-amino-5-bromo-3-fluorobenzaldehyde;6-bromo-2-chloro-8-fluoroquinoline-3-carboxylic acid;5-(6-bromo-2-chloro-8-fluoroquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;ethyl 6-bromo-2-chloro-8-fluoroquinoline-3-carboxylate;ethyl 6-bromo-8-fluoro-2-oxo-1H-quinoline-3-carboxylate;8-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-one is CCOC(=O)c1cc2cc(Br)cc(F)c2[nH]c1=O.CCOC(=O)c1cc2cc(Br)cc(F)c2nc1Cl.CCc1cc(F)c2nc(N3CCC(=O)CC3)c(-c3nc(C)no3)cc2c1.CCc1cc(F)c2nc(N3CCC(N[C@@H]4CCCOC4)CC3)c(-c3nc(C)no3)cc2c1.CCc1cc(F)c2nc(N3CCC4(CC3)OCCO4)c(-c3nc(C)no3)cc2c1.Cc1noc(-c2cc3cc(Br)cc(F)c3nc2Cl)n1.Cc1noc(-c2cc3cc(Br)cc(F)c3nc2N2CCC3(CC2)OCCO3)n1.Nc1c(F)cc(Br)cc1C=O.O=C(O)c1cc2cc(Br)cc(F)c2nc1Cl.

What is the InChIKey of 2-amino-5-bromo-3-fluorobenzaldehyde;6-bromo-2-chloro-8-fluoroquinoline-3-carboxylic acid;5-(6-bromo-2-chloro-8-fluoroquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;ethyl 6-bromo-2-chloro-8-fluoroquinoline-3-carboxylate;ethyl 6-bromo-8-fluoro-2-oxo-1H-quinoline-3-carboxylate;8-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-one?

The InChIKey is IPSNXNYICRALQQ-MUMIGORTSA-N. The full InChI is InChI=1S/C24H30FN5O2.C21H23FN4O3.C19H18BrFN4O3.C19H19FN4O2.C12H6BrClFN3O.C12H8BrClFNO2.C12H9BrFNO3.C10H4BrClFNO2.C7H5BrFNO/c1-3-16-11-17-13-20(24-26-15(2)29-32-24)23(28-22(17)21(25)12-16)30-8-6-18(7-9-30)27-19-5-4-10-31-14-19;1-3-14-10-15-12-16(20-23-13(2)25-29-20)19(24-18(15)17(22)11-14)26-6-4-21(5-7-26)27-8-9-28-21;1-11-22-18(28-24-11)14-9-12-8-13(20)10-15(21)16(12)23-17(14)25-4-2-19(3-5-25)26-6-7-27-19;1-3-12-8-13-10-15(19-21-11(2)23-26-19)18(22-17(13)16(20)9-12)24-6-4-14(25)5-7-24;1-5-16-12(19-18-5)8-3-6-2-7(13)4-9(15)10(6)17-11(8)14;1-2-18-12(17)8-4-6-3-7(13)5-9(15)10(6)16-11(8)14;1-2-18-12(17)8-4-6-3-7(13)5-9(14)10(6)15-11(8)16;11-5-1-4-2-6(10(15)16)9(12)14-8(4)7(13)3-5;8-5-1-4(3-11)7(10)6(9)2-5/h11-13,18-19,27H,3-10,14H2,1-2H3;10-12H,3-9H2,1-2H3;8-10H,2-7H2,1H3;8-10H,3-7H2,1-2H3;2-4H,1H3;3-5H,2H2,1H3;3-5H,2H2,1H3,(H,15,16);1-3H,(H,15,16);1-3H,10H2/t19-;;;;;;;;/m1......../s1.

What are the key properties of 2-amino-5-bromo-3-fluorobenzaldehyde;6-bromo-2-chloro-8-fluoroquinoline-3-carboxylic acid;5-(6-bromo-2-chloro-8-fluoroquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;ethyl 6-bromo-2-chloro-8-fluoroquinoline-3-carboxylate;ethyl 6-bromo-8-fluoro-2-oxo-1H-quinoline-3-carboxylate;8-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-one?

2-amino-5-bromo-3-fluorobenzaldehyde;6-bromo-2-chloro-8-fluoroquinoline-3-carboxylic acid;5-(6-bromo-2-chloro-8-fluoroquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;ethyl 6-bromo-2-chloro-8-fluoroquinoline-3-carboxylate;ethyl 6-bromo-8-fluoro-2-oxo-1H-quinoline-3-carboxylate;8-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-one has a molecular weight of 3153.39 g/mol, XLogP of 31.16, 20 rotatable bonds, 4 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-bromo-3-fluorobenzaldehyde;6-bromo-2-chloro-8-fluoroquinoline-3-carboxylic acid;5-(6-bromo-2-chloro-8-fluoroquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;ethyl 6-bromo-2-chloro-8-fluoroquinoline-3-carboxylate;ethyl 6-bromo-8-fluoro-2-oxo-1H-quinoline-3-carboxylate;8-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-one is sourced from PubChem (CID 158769871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).