tert-butyl N-[4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N-methylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;3-fluoro-2-[2-[4-(methylamino)phenyl]quinolin-7-yl]oxypropan-1-ol

C96H110BF7N8O14S — CID 158699234

About tert-butyl N-[4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N-methylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;3-fluoro-2-[2-[4-(methylamino)phenyl]quinolin-7-yl]oxypropan-1-ol

tert-butyl N-[4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N-methylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;3-fluoro-2-[2-[4-(methylamino)phenyl]quinolin-7-yl]oxypropan-1-ol (PubChem CID 158699234) has the molecular formula C96H110BF7N8O14S and a molecular weight of 1775.84 g/mol. Its IUPAC name is tert-butyl N-[4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N-methylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;3-fluoro-2-[2-[4-(methylamino)phenyl]quinolin-7-yl]oxypropan-1-ol.

Molecular Properties

• Compound Name: tert-butyl N-[4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N-methylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;3-fluoro-2-[2-[4-(methylamino)phenyl]quinolin-7-yl]oxypropan-1-ol
• PubChem CID: 158699234
• Molecular Formula: C96H110BF7N8O14S
• Molecular Weight: 1775.84 g/mol
• Exact Mass: 1774.78
• IUPAC Name: tert-butyl N-[4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N-methylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;3-fluoro-2-[2-[4-(methylamino)phenyl]quinolin-7-yl]oxypropan-1-ol
• SMILES: CCC(CF)Oc1ccc2ccc(-c3ccc(N(C)C(=O)OC(C)(C)C)cc3)nc2c1.CCC(CF)Oc1ccc2ccc(-c3ccc(NC)cc3)nc2c1.CCC(CF)Oc1ccc2ccc(OS(=O)(=O)C(F)(F)F)nc2c1.CN(C(=O)OC(C)(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CNc1ccc(-c2ccc3ccc(OC(CO)CF)cc3n2)cc1
• InChI: InChI=1S/C25H29FN2O3.C20H21FN2O.C19H19FN2O2.C18H28BNO4.C14H13F4NO4S/c1-6-20(16-26)30-21-13-9-18-10-14-22(27-23(18)15-21)17-7-11-19(12-8-17)28(5)24(29)31-25(2,3)4;1-3-17(13-21)24-18-10-6-15-7-11-19(23-20(15)12-18)14-4-8-16(22-2)9-5-14;1-21-15-6-2-13(3-7-15)18-9-5-14-4-8-16(10-19(14)22-18)24-17(11-20)12-23;1-16(2,3)22-15(21)20(8)14-11-9-13(10-12-14)19-23-17(4,5)18(6,7)24-19;1-2-10(8-15)22-11-5-3-9-4-6-13(19-12(9)7-11)23-24(20,21)14(16,17)18/h7-15,20H,6,16H2,1-5H3;4-12,17,22H,3,13H2,1-2H3;2-10,17,21,23H,11-12H2,1H3;9-12H,1-8H3;3-7,10H,2,8H2,1H3
• InChIKey: IHICDPZDXUYYQF-UHFFFAOYSA-N
• XLogP: 22.07
• TPSA: 253.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1775.84
LogP ≤ 5	22.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N-methylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;3-fluoro-2-[2-[4-(methylamino)phenyl]quinolin-7-yl]oxypropan-1-ol?

The IUPAC name of tert-butyl N-[4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N-methylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;3-fluoro-2-[2-[4-(methylamino)phenyl]quinolin-7-yl]oxypropan-1-ol (CID 158699234) is tert-butyl N-[4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N-methylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;3-fluoro-2-[2-[4-(methylamino)phenyl]quinolin-7-yl]oxypropan-1-ol.

What is the SMILES notation for tert-butyl N-[4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N-methylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;3-fluoro-2-[2-[4-(methylamino)phenyl]quinolin-7-yl]oxypropan-1-ol?

The canonical SMILES for tert-butyl N-[4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N-methylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;3-fluoro-2-[2-[4-(methylamino)phenyl]quinolin-7-yl]oxypropan-1-ol is CCC(CF)Oc1ccc2ccc(-c3ccc(N(C)C(=O)OC(C)(C)C)cc3)nc2c1.CCC(CF)Oc1ccc2ccc(-c3ccc(NC)cc3)nc2c1.CCC(CF)Oc1ccc2ccc(OS(=O)(=O)C(F)(F)F)nc2c1.CN(C(=O)OC(C)(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CNc1ccc(-c2ccc3ccc(OC(CO)CF)cc3n2)cc1.

What is the InChIKey of tert-butyl N-[4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N-methylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;3-fluoro-2-[2-[4-(methylamino)phenyl]quinolin-7-yl]oxypropan-1-ol?

The InChIKey is IHICDPZDXUYYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O3.C20H21FN2O.C19H19FN2O2.C18H28BNO4.C14H13F4NO4S/c1-6-20(16-26)30-21-13-9-18-10-14-22(27-23(18)15-21)17-7-11-19(12-8-17)28(5)24(29)31-25(2,3)4;1-3-17(13-21)24-18-10-6-15-7-11-19(23-20(15)12-18)14-4-8-16(22-2)9-5-14;1-21-15-6-2-13(3-7-15)18-9-5-14-4-8-16(10-19(14)22-18)24-17(11-20)12-23;1-16(2,3)22-15(21)20(8)14-11-9-13(10-12-14)19-23-17(4,5)18(6,7)24-19;1-2-10(8-15)22-11-5-3-9-4-6-13(19-12(9)7-11)23-24(20,21)14(16,17)18/h7-15,20H,6,16H2,1-5H3;4-12,17,22H,3,13H2,1-2H3;2-10,17,21,23H,11-12H2,1H3;9-12H,1-8H3;3-7,10H,2,8H2,1H3.

What are the key properties of tert-butyl N-[4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N-methylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;3-fluoro-2-[2-[4-(methylamino)phenyl]quinolin-7-yl]oxypropan-1-ol?

tert-butyl N-[4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N-methylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;3-fluoro-2-[2-[4-(methylamino)phenyl]quinolin-7-yl]oxypropan-1-ol has a molecular weight of 1775.84 g/mol, XLogP of 22.07, 26 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N-methylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;3-fluoro-2-[2-[4-(methylamino)phenyl]quinolin-7-yl]oxypropan-1-ol is sourced from PubChem (CID 158699234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).