7-bromo-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridazin-3-ylmethanone;7-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline;pyridazine-3-carboxylic acid;pyridazin-3-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride

C103H109BBr2ClF6N11O13 — CID 160661945

About 7-bromo-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridazin-3-ylmethanone;7-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline;pyridazine-3-carboxylic acid;pyridazin-3-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride

7-bromo-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridazin-3-ylmethanone;7-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline;pyridazine-3-carboxylic acid;pyridazin-3-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride (PubChem CID 160661945) has the molecular formula C103H109BBr2ClF6N11O13 and a molecular weight of 2029.13 g/mol. Its IUPAC name is 7-bromo-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridazin-3-ylmethanone;7-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline;pyridazine-3-carboxylic acid;pyridazin-3-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride.

Molecular Properties

• Compound Name: 7-bromo-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridazin-3-ylmethanone;7-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline;pyridazine-3-carboxylic acid;pyridazin-3-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride
• PubChem CID: 160661945
• Molecular Formula: C103H109BBr2ClF6N11O13
• Molecular Weight: 2029.13 g/mol
• Exact Mass: 2025.63
• IUPAC Name: 7-bromo-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridazin-3-ylmethanone;7-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline;pyridazine-3-carboxylic acid;pyridazin-3-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride
• SMILES: Brc1ccc2c(c1)CNCC2.CC(C)(C)OC(=O)N1CCc2ccc(Br)cc2C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cc1ccc(-c2ccc3c(c2)CN(C(=O)c2cccnn2)CC3)cc1.Cc1ccc(-c2ccc3c(c2)CNCC3)cc1.Cl.O=C(O)c1cccnn1.O=C(c1cccnn1)N1CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1.OB(O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C21H16F3N3O.C21H19N3O.C16H17N.C14H18BrNO2.C10H18O5.C9H10BrN.C7H6BF3O2.C5H4N2O2.ClH/c22-21(23,24)18-7-5-14(6-8-18)16-4-3-15-9-11-27(13-17(15)12-16)20(28)19-2-1-10-25-26-19;1-15-4-6-16(7-5-15)18-9-8-17-10-12-24(14-19(17)13-18)21(25)20-3-2-11-22-23-20;1-12-2-4-13(5-3-12)15-7-6-14-8-9-17-11-16(14)10-15;1-14(2,3)18-13(17)16-7-6-10-4-5-12(15)8-11(10)9-16;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;10-9-2-1-7-3-4-11-6-8(7)5-9;9-7(10,11)5-1-3-6(4-2-5)8(12)13;8-5(9)4-2-1-3-6-7-4;/h1-8,10,12H,9,11,13H2;2-9,11,13H,10,12,14H2,1H3;2-7,10,17H,8-9,11H2,1H3;4-5,8H,6-7,9H2,1-3H3;1-6H3;1-2,5,11H,3-4,6H2;1-4,12-13H;1-3H,(H,8,9);1H
• InChIKey: ZQAWMIRPAOKHEA-UHFFFAOYSA-N
• XLogP: 21.01
• TPSA: 311.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 7
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2029.13
LogP ≤ 5	21.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridazin-3-ylmethanone;7-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline;pyridazine-3-carboxylic acid;pyridazin-3-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride?

The IUPAC name of 7-bromo-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridazin-3-ylmethanone;7-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline;pyridazine-3-carboxylic acid;pyridazin-3-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride (CID 160661945) is 7-bromo-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridazin-3-ylmethanone;7-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline;pyridazine-3-carboxylic acid;pyridazin-3-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride.

What is the SMILES notation for 7-bromo-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridazin-3-ylmethanone;7-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline;pyridazine-3-carboxylic acid;pyridazin-3-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride?

The canonical SMILES for 7-bromo-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridazin-3-ylmethanone;7-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline;pyridazine-3-carboxylic acid;pyridazin-3-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride is Brc1ccc2c(c1)CNCC2.CC(C)(C)OC(=O)N1CCc2ccc(Br)cc2C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cc1ccc(-c2ccc3c(c2)CN(C(=O)c2cccnn2)CC3)cc1.Cc1ccc(-c2ccc3c(c2)CNCC3)cc1.Cl.O=C(O)c1cccnn1.O=C(c1cccnn1)N1CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1.OB(O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 7-bromo-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridazin-3-ylmethanone;7-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline;pyridazine-3-carboxylic acid;pyridazin-3-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride?

The InChIKey is ZQAWMIRPAOKHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O.C21H19N3O.C16H17N.C14H18BrNO2.C10H18O5.C9H10BrN.C7H6BF3O2.C5H4N2O2.ClH/c22-21(23,24)18-7-5-14(6-8-18)16-4-3-15-9-11-27(13-17(15)12-16)20(28)19-2-1-10-25-26-19;1-15-4-6-16(7-5-15)18-9-8-17-10-12-24(14-19(17)13-18)21(25)20-3-2-11-22-23-20;1-12-2-4-13(5-3-12)15-7-6-14-8-9-17-11-16(14)10-15;1-14(2,3)18-13(17)16-7-6-10-4-5-12(15)8-11(10)9-16;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;10-9-2-1-7-3-4-11-6-8(7)5-9;9-7(10,11)5-1-3-6(4-2-5)8(12)13;8-5(9)4-2-1-3-6-7-4;/h1-8,10,12H,9,11,13H2;2-9,11,13H,10,12,14H2,1H3;2-7,10,17H,8-9,11H2,1H3;4-5,8H,6-7,9H2,1-3H3;1-6H3;1-2,5,11H,3-4,6H2;1-4,12-13H;1-3H,(H,8,9);1H.

What are the key properties of 7-bromo-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridazin-3-ylmethanone;7-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline;pyridazine-3-carboxylic acid;pyridazin-3-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride?

7-bromo-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridazin-3-ylmethanone;7-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline;pyridazine-3-carboxylic acid;pyridazin-3-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride has a molecular weight of 2029.13 g/mol, XLogP of 21.01, 7 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridazin-3-ylmethanone;7-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline;pyridazine-3-carboxylic acid;pyridazin-3-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride is sourced from PubChem (CID 160661945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).