tert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C75H95B2Br2FN6O16 — CID 159544090

About tert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane

tert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 159544090) has the molecular formula C75H95B2Br2FN6O16 and a molecular weight of 1537.04 g/mol. Its IUPAC name is tert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: tert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 159544090
• Molecular Formula: C75H95B2Br2FN6O16
• Molecular Weight: 1537.04 g/mol
• Exact Mass: 1534.53
• IUPAC Name: tert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC(C)(C)OC(=O)c1nc(F)ccc1Br.CC1(C)OBOC1(C)C.COC(=O)c1cccc2c1CN(c1ccc(B3OC(C)(C)C(C)(C)O3)c(C(=O)OC(C)(C)C)n1)CC2.COC(=O)c1cccc2c1CN(c1ccc(Br)c(C(=O)OC(C)(C)C)n1)CC2.COC(=O)c1cccc2c1CNCC2
• InChI: InChI=1S/C27H35BN2O6.C21H23BrN2O4.C11H13NO2.C10H11BrFNO2.C6H13BO2/c1-25(2,3)34-24(32)22-20(28-35-26(4,5)27(6,7)36-28)12-13-21(29-22)30-15-14-17-10-9-11-18(19(17)16-30)23(31)33-8;1-21(2,3)28-20(26)18-16(22)8-9-17(23-18)24-11-10-13-6-5-7-14(15(13)12-24)19(25)27-4;1-14-11(13)9-4-2-3-8-5-6-12-7-10(8)9;1-10(2,3)15-9(14)8-6(11)4-5-7(12)13-8;1-5(2)6(3,4)9-7-8-5/h9-13H,14-16H2,1-8H3;5-9H,10-12H2,1-4H3;2-4,12H,5-7H2,1H3;4-5H,1-3H3;7H,1-4H3
• InChIKey: MEOPWAAMCWAKII-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 251.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1537.04
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of tert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 159544090) is tert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for tert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for tert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)(C)OC(=O)c1nc(F)ccc1Br.CC1(C)OBOC1(C)C.COC(=O)c1cccc2c1CN(c1ccc(B3OC(C)(C)C(C)(C)O3)c(C(=O)OC(C)(C)C)n1)CC2.COC(=O)c1cccc2c1CN(c1ccc(Br)c(C(=O)OC(C)(C)C)n1)CC2.COC(=O)c1cccc2c1CNCC2.

What is the InChIKey of tert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is MEOPWAAMCWAKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BN2O6.C21H23BrN2O4.C11H13NO2.C10H11BrFNO2.C6H13BO2/c1-25(2,3)34-24(32)22-20(28-35-26(4,5)27(6,7)36-28)12-13-21(29-22)30-15-14-17-10-9-11-18(19(17)16-30)23(31)33-8;1-21(2,3)28-20(26)18-16(22)8-9-17(23-18)24-11-10-13-6-5-7-14(15(13)12-24)19(25)27-4;1-14-11(13)9-4-2-3-8-5-6-12-7-10(8)9;1-10(2,3)15-9(14)8-6(11)4-5-7(12)13-8;1-5(2)6(3,4)9-7-8-5/h9-13H,14-16H2,1-8H3;5-9H,10-12H2,1-4H3;2-4,12H,5-7H2,1H3;4-5H,1-3H3;7H,1-4H3.

What are the key properties of tert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

tert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1537.04 g/mol, XLogP of 12.75, 9 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-bromo-6-fluoropyridine-2-carboxylate;methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate;methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 159544090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).