7-bromo-2-(pyridine-2-carbonyl)-3,4-dihydroisoquinolin-1-one;7-bromo-1,2,3,4-tetrahydroisoquinoline;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone;pyridine-2-carboxylic acid;2-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one;[4-(trifluoromethyl)phenyl]boronic acid

C81H69BBr2F6N8O8 — CID 162197722

About 7-bromo-2-(pyridine-2-carbonyl)-3,4-dihydroisoquinolin-1-one;7-bromo-1,2,3,4-tetrahydroisoquinoline;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone;pyridine-2-carboxylic acid;2-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one;[4-(trifluoromethyl)phenyl]boronic acid

7-bromo-2-(pyridine-2-carbonyl)-3,4-dihydroisoquinolin-1-one;7-bromo-1,2,3,4-tetrahydroisoquinoline;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone;pyridine-2-carboxylic acid;2-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one;[4-(trifluoromethyl)phenyl]boronic acid (PubChem CID 162197722) has the molecular formula C81H69BBr2F6N8O8 and a molecular weight of 1567.10 g/mol. Its IUPAC name is 7-bromo-2-(pyridine-2-carbonyl)-3,4-dihydroisoquinolin-1-one;7-bromo-1,2,3,4-tetrahydroisoquinoline;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone;pyridine-2-carboxylic acid;2-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one;[4-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

• Compound Name: 7-bromo-2-(pyridine-2-carbonyl)-3,4-dihydroisoquinolin-1-one;7-bromo-1,2,3,4-tetrahydroisoquinoline;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone;pyridine-2-carboxylic acid;2-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one;[4-(trifluoromethyl)phenyl]boronic acid
• PubChem CID: 162197722
• Molecular Formula: C81H69BBr2F6N8O8
• Molecular Weight: 1567.10 g/mol
• Exact Mass: 1564.36
• IUPAC Name: 7-bromo-2-(pyridine-2-carbonyl)-3,4-dihydroisoquinolin-1-one;7-bromo-1,2,3,4-tetrahydroisoquinoline;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone;pyridine-2-carboxylic acid;2-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one;[4-(trifluoromethyl)phenyl]boronic acid
• SMILES: Brc1ccc2c(c1)CNCC2.Cc1ccc(-c2ccc3c(c2)CN(C(=O)c2ccccn2)CC3)cc1.O=C(O)c1ccccn1.O=C(c1ccccn1)N1CCc2ccc(Br)cc2C1=O.O=C1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2CCN1Cc1ccccn1.OB(O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C22H17F3N2O.C22H20N2O.C15H11BrN2O2.C9H10BrN.C7H6BF3O2.C6H5NO2/c23-22(24,25)18-8-6-15(7-9-18)17-5-4-16-10-12-27(21(28)20(16)13-17)14-19-3-1-2-11-26-19;1-16-5-7-17(8-6-16)19-10-9-18-11-13-24(15-20(18)14-19)22(25)21-4-2-3-12-23-21;16-11-5-4-10-6-8-18(14(19)12(10)9-11)15(20)13-3-1-2-7-17-13;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;8-6(9)5-3-1-2-4-7-5/h1-9,11,13H,10,12,14H2;2-10,12,14H,11,13,15H2,1H3;1-5,7,9H,6,8H2;1-2,5,11H,3-4,6H2;1-4,12-13H;1-4H,(H,8,9)
• InChIKey: ZREBFPAGYTUPDY-UHFFFAOYSA-N
• XLogP: 15.16
• TPSA: 219.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1567.10
LogP ≤ 5	15.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(pyridine-2-carbonyl)-3,4-dihydroisoquinolin-1-one;7-bromo-1,2,3,4-tetrahydroisoquinoline;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone;pyridine-2-carboxylic acid;2-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one;[4-(trifluoromethyl)phenyl]boronic acid?

The IUPAC name of 7-bromo-2-(pyridine-2-carbonyl)-3,4-dihydroisoquinolin-1-one;7-bromo-1,2,3,4-tetrahydroisoquinoline;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone;pyridine-2-carboxylic acid;2-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one;[4-(trifluoromethyl)phenyl]boronic acid (CID 162197722) is 7-bromo-2-(pyridine-2-carbonyl)-3,4-dihydroisoquinolin-1-one;7-bromo-1,2,3,4-tetrahydroisoquinoline;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone;pyridine-2-carboxylic acid;2-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one;[4-(trifluoromethyl)phenyl]boronic acid.

What is the SMILES notation for 7-bromo-2-(pyridine-2-carbonyl)-3,4-dihydroisoquinolin-1-one;7-bromo-1,2,3,4-tetrahydroisoquinoline;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone;pyridine-2-carboxylic acid;2-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one;[4-(trifluoromethyl)phenyl]boronic acid?

The canonical SMILES for 7-bromo-2-(pyridine-2-carbonyl)-3,4-dihydroisoquinolin-1-one;7-bromo-1,2,3,4-tetrahydroisoquinoline;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone;pyridine-2-carboxylic acid;2-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one;[4-(trifluoromethyl)phenyl]boronic acid is Brc1ccc2c(c1)CNCC2.Cc1ccc(-c2ccc3c(c2)CN(C(=O)c2ccccn2)CC3)cc1.O=C(O)c1ccccn1.O=C(c1ccccn1)N1CCc2ccc(Br)cc2C1=O.O=C1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2CCN1Cc1ccccn1.OB(O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 7-bromo-2-(pyridine-2-carbonyl)-3,4-dihydroisoquinolin-1-one;7-bromo-1,2,3,4-tetrahydroisoquinoline;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone;pyridine-2-carboxylic acid;2-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one;[4-(trifluoromethyl)phenyl]boronic acid?

The InChIKey is ZREBFPAGYTUPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O.C22H20N2O.C15H11BrN2O2.C9H10BrN.C7H6BF3O2.C6H5NO2/c23-22(24,25)18-8-6-15(7-9-18)17-5-4-16-10-12-27(21(28)20(16)13-17)14-19-3-1-2-11-26-19;1-16-5-7-17(8-6-16)19-10-9-18-11-13-24(15-20(18)14-19)22(25)21-4-2-3-12-23-21;16-11-5-4-10-6-8-18(14(19)12(10)9-11)15(20)13-3-1-2-7-17-13;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;8-6(9)5-3-1-2-4-7-5/h1-9,11,13H,10,12,14H2;2-10,12,14H,11,13,15H2,1H3;1-5,7,9H,6,8H2;1-2,5,11H,3-4,6H2;1-4,12-13H;1-4H,(H,8,9).

What are the key properties of 7-bromo-2-(pyridine-2-carbonyl)-3,4-dihydroisoquinolin-1-one;7-bromo-1,2,3,4-tetrahydroisoquinoline;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone;pyridine-2-carboxylic acid;2-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one;[4-(trifluoromethyl)phenyl]boronic acid?

7-bromo-2-(pyridine-2-carbonyl)-3,4-dihydroisoquinolin-1-one;7-bromo-1,2,3,4-tetrahydroisoquinoline;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone;pyridine-2-carboxylic acid;2-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one;[4-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 1567.10 g/mol, XLogP of 15.16, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-2-(pyridine-2-carbonyl)-3,4-dihydroisoquinolin-1-one;7-bromo-1,2,3,4-tetrahydroisoquinoline;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone;pyridine-2-carboxylic acid;2-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one;[4-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 162197722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).