9-bromo-2-(4-cyclopropylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-bromo-5-fluoropyrazine;2-(4-cyclopropylimidazol-1-yl)-9-(5-fluoropyrazin-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-cyclopropylimidazol-1-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C83H91B3Br2F2N16O9 — CID 162042896

About 9-bromo-2-(4-cyclopropylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-bromo-5-fluoropyrazine;2-(4-cyclopropylimidazol-1-yl)-9-(5-fluoropyrazin-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-cyclopropylimidazol-1-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

9-bromo-2-(4-cyclopropylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-bromo-5-fluoropyrazine;2-(4-cyclopropylimidazol-1-yl)-9-(5-fluoropyrazin-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-cyclopropylimidazol-1-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 162042896) has the molecular formula C83H91B3Br2F2N16O9 and a molecular weight of 1686.98 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;2-bromo-5-fluoropyrazine;2-(4-cyclopropylimidazol-1-yl)-9-(5-fluoropyrazin-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-cyclopropylimidazol-1-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 9-bromo-2-(4-cyclopropylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-bromo-5-fluoropyrazine;2-(4-cyclopropylimidazol-1-yl)-9-(5-fluoropyrazin-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-cyclopropylimidazol-1-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 162042896
• Molecular Formula: C83H91B3Br2F2N16O9
• Molecular Weight: 1686.98 g/mol
• Exact Mass: 1684.58
• IUPAC Name: 9-bromo-2-(4-cyclopropylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-bromo-5-fluoropyrazine;2-(4-cyclopropylimidazol-1-yl)-9-(5-fluoropyrazin-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-cyclopropylimidazol-1-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc3c2CCN2C(=O)CN=C(n4cnc(C5CC5)c4)C=C32)OC1(C)C.Fc1cnc(Br)cn1.O=C1CN=C(n2cnc(C3CC3)c2)C=C2c3cccc(-c4cnc(F)cn4)c3CCN12.O=C1CN=C(n2cnc(C3CC3)c2)C=C2c3cccc(Br)c3CCN12
• InChI: InChI=1S/C25H29BN4O3.C23H19FN6O.C19H17BrN4O.C12H24B2O4.C4H2BrFN2/c1-24(2)25(3,4)33-26(32-24)19-7-5-6-18-17(19)10-11-30-21(18)12-22(27-13-23(30)31)29-14-20(28-15-29)16-8-9-16;24-21-10-25-18(9-26-21)16-2-1-3-17-15(16)6-7-30-20(17)8-22(27-11-23(30)31)29-12-19(28-13-29)14-4-5-14;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;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;5-3-1-8-4(6)2-7-3/h5-7,12,14-16H,8-11,13H2,1-4H3;1-3,8-10,12-14H,4-7,11H2;1-3,8,10-12H,4-7,9H2;1-8H3;1-2H
• InChIKey: YXMZTWRNYDKXJV-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 258.41 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 6
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1686.98
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'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;2-bromo-5-fluoropyrazine;2-(4-cyclopropylimidazol-1-yl)-9-(5-fluoropyrazin-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-cyclopropylimidazol-1-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 9-bromo-2-(4-cyclopropylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-bromo-5-fluoropyrazine;2-(4-cyclopropylimidazol-1-yl)-9-(5-fluoropyrazin-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-cyclopropylimidazol-1-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 162042896) is 9-bromo-2-(4-cyclopropylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-bromo-5-fluoropyrazine;2-(4-cyclopropylimidazol-1-yl)-9-(5-fluoropyrazin-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-cyclopropylimidazol-1-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

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;2-bromo-5-fluoropyrazine;2-(4-cyclopropylimidazol-1-yl)-9-(5-fluoropyrazin-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-cyclopropylimidazol-1-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 9-bromo-2-(4-cyclopropylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-bromo-5-fluoropyrazine;2-(4-cyclopropylimidazol-1-yl)-9-(5-fluoropyrazin-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-cyclopropylimidazol-1-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc3c2CCN2C(=O)CN=C(n4cnc(C5CC5)c4)C=C32)OC1(C)C.Fc1cnc(Br)cn1.O=C1CN=C(n2cnc(C3CC3)c2)C=C2c3cccc(-c4cnc(F)cn4)c3CCN12.O=C1CN=C(n2cnc(C3CC3)c2)C=C2c3cccc(Br)c3CCN12.

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;2-bromo-5-fluoropyrazine;2-(4-cyclopropylimidazol-1-yl)-9-(5-fluoropyrazin-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-cyclopropylimidazol-1-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is YXMZTWRNYDKXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BN4O3.C23H19FN6O.C19H17BrN4O.C12H24B2O4.C4H2BrFN2/c1-24(2)25(3,4)33-26(32-24)19-7-5-6-18-17(19)10-11-30-21(18)12-22(27-13-23(30)31)29-14-20(28-15-29)16-8-9-16;24-21-10-25-18(9-26-21)16-2-1-3-17-15(16)6-7-30-20(17)8-22(27-11-23(30)31)29-12-19(28-13-29)14-4-5-14;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;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;5-3-1-8-4(6)2-7-3/h5-7,12,14-16H,8-11,13H2,1-4H3;1-3,8-10,12-14H,4-7,11H2;1-3,8,10-12H,4-7,9H2;1-8H3;1-2H.

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;2-bromo-5-fluoropyrazine;2-(4-cyclopropylimidazol-1-yl)-9-(5-fluoropyrazin-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-cyclopropylimidazol-1-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

9-bromo-2-(4-cyclopropylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-bromo-5-fluoropyrazine;2-(4-cyclopropylimidazol-1-yl)-9-(5-fluoropyrazin-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-cyclopropylimidazol-1-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1686.98 g/mol, XLogP of 12.62, 6 rotatable bonds, 0 hydrogen bond donors, and 22 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;2-bromo-5-fluoropyrazine;2-(4-cyclopropylimidazol-1-yl)-9-(5-fluoropyrazin-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-cyclopropylimidazol-1-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 162042896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).