9-bromo-2-(4-cyclopropylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-cyclopropyl-1H-imidazole;2-(4-cyclopropylimidazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;(6-fluoro-3-pyridinyl)boronic acid

C67H61BBr2F2N14O6 — CID 159101485

About 9-bromo-2-(4-cyclopropylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-cyclopropyl-1H-imidazole;2-(4-cyclopropylimidazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;(6-fluoro-3-pyridinyl)boronic acid

9-bromo-2-(4-cyclopropylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-cyclopropyl-1H-imidazole;2-(4-cyclopropylimidazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;(6-fluoro-3-pyridinyl)boronic acid (PubChem CID 159101485) has the molecular formula C67H61BBr2F2N14O6 and a molecular weight of 1366.93 g/mol. Its IUPAC name is 9-bromo-2-(4-cyclopropylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-cyclopropyl-1H-imidazole;2-(4-cyclopropylimidazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;(6-fluoro-3-pyridinyl)boronic acid.

Molecular Properties

• Compound Name: 9-bromo-2-(4-cyclopropylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-cyclopropyl-1H-imidazole;2-(4-cyclopropylimidazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;(6-fluoro-3-pyridinyl)boronic acid
• PubChem CID: 159101485
• Molecular Formula: C67H61BBr2F2N14O6
• Molecular Weight: 1366.93 g/mol
• Exact Mass: 1364.33
• IUPAC Name: 9-bromo-2-(4-cyclopropylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-cyclopropyl-1H-imidazole;2-(4-cyclopropylimidazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;(6-fluoro-3-pyridinyl)boronic acid
• SMILES: O=C1C=C2c3cccc(Br)c3CCN2C(=O)CN1.O=C1CN=C(n2cnc(C3CC3)c2)C=C2c3cccc(-c4ccc(F)nc4)c3CCN12.O=C1CN=C(n2cnc(C3CC3)c2)C=C2c3cccc(Br)c3CCN12.OB(O)c1ccc(F)nc1.c1ncc(C2CC2)[nH]1
• InChI: InChI=1S/C24H20FN5O.C19H17BrN4O.C13H11BrN2O2.C6H8N2.C5H5BFNO2/c25-22-7-6-16(11-26-22)17-2-1-3-19-18(17)8-9-30-21(19)10-23(27-12-24(30)31)29-13-20(28-14-29)15-4-5-15;20-15-3-1-2-14-13(15)6-7-24-17(14)8-18(21-9-19(24)25)23-10-16(22-11-23)12-4-5-12;14-10-3-1-2-9-8(10)4-5-16-11(9)6-12(17)15-7-13(16)18;1-2-5(1)6-3-7-4-8-6;7-5-2-1-4(3-8-5)6(9)10/h1-3,6-7,10-11,13-15H,4-5,8-9,12H2;1-3,8,10-12H,4-7,9H2;1-3,6H,4-5,7H2,(H,15,17);3-5H,1-2H2,(H,7,8);1-3,9-10H
• InChIKey: KDIMKTNVCIZTPQ-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 245.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1366.93
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-(4-cyclopropylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-cyclopropyl-1H-imidazole;2-(4-cyclopropylimidazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;(6-fluoro-3-pyridinyl)boronic acid?

The IUPAC name of 9-bromo-2-(4-cyclopropylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-cyclopropyl-1H-imidazole;2-(4-cyclopropylimidazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;(6-fluoro-3-pyridinyl)boronic acid (CID 159101485) is 9-bromo-2-(4-cyclopropylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-cyclopropyl-1H-imidazole;2-(4-cyclopropylimidazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;(6-fluoro-3-pyridinyl)boronic acid.

What is the SMILES notation for 9-bromo-2-(4-cyclopropylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-cyclopropyl-1H-imidazole;2-(4-cyclopropylimidazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;(6-fluoro-3-pyridinyl)boronic acid?

The canonical SMILES for 9-bromo-2-(4-cyclopropylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-cyclopropyl-1H-imidazole;2-(4-cyclopropylimidazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;(6-fluoro-3-pyridinyl)boronic acid is O=C1C=C2c3cccc(Br)c3CCN2C(=O)CN1.O=C1CN=C(n2cnc(C3CC3)c2)C=C2c3cccc(-c4ccc(F)nc4)c3CCN12.O=C1CN=C(n2cnc(C3CC3)c2)C=C2c3cccc(Br)c3CCN12.OB(O)c1ccc(F)nc1.c1ncc(C2CC2)[nH]1.

What is the InChIKey of 9-bromo-2-(4-cyclopropylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-cyclopropyl-1H-imidazole;2-(4-cyclopropylimidazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;(6-fluoro-3-pyridinyl)boronic acid?

The InChIKey is KDIMKTNVCIZTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O.C19H17BrN4O.C13H11BrN2O2.C6H8N2.C5H5BFNO2/c25-22-7-6-16(11-26-22)17-2-1-3-19-18(17)8-9-30-21(19)10-23(27-12-24(30)31)29-13-20(28-14-29)15-4-5-15;20-15-3-1-2-14-13(15)6-7-24-17(14)8-18(21-9-19(24)25)23-10-16(22-11-23)12-4-5-12;14-10-3-1-2-9-8(10)4-5-16-11(9)6-12(17)15-7-13(16)18;1-2-5(1)6-3-7-4-8-6;7-5-2-1-4(3-8-5)6(9)10/h1-3,6-7,10-11,13-15H,4-5,8-9,12H2;1-3,8,10-12H,4-7,9H2;1-3,6H,4-5,7H2,(H,15,17);3-5H,1-2H2,(H,7,8);1-3,9-10H.

What are the key properties of 9-bromo-2-(4-cyclopropylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-cyclopropyl-1H-imidazole;2-(4-cyclopropylimidazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;(6-fluoro-3-pyridinyl)boronic acid?

9-bromo-2-(4-cyclopropylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-cyclopropyl-1H-imidazole;2-(4-cyclopropylimidazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;(6-fluoro-3-pyridinyl)boronic acid has a molecular weight of 1366.93 g/mol, XLogP of 8.35, 5 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-2-(4-cyclopropylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-cyclopropyl-1H-imidazole;2-(4-cyclopropylimidazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;(6-fluoro-3-pyridinyl)boronic acid is sourced from PubChem (CID 159101485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).