9-bromo-2-(3-cyclopropyl-1,2,4-triazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-bromo-5-fluoropyridine;2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(5-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(3-cyclopropyl-1,2,4-triazol-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

C82H90B3Br2F2N17O9 — CID 157437826

About 9-bromo-2-(3-cyclopropyl-1,2,4-triazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-bromo-5-fluoropyridine;2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(5-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(3-cyclopropyl-1,2,4-triazol-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-(3-cyclopropyl-1,2,4-triazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-bromo-5-fluoropyridine;2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(5-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(3-cyclopropyl-1,2,4-triazol-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 157437826) has the molecular formula C82H90B3Br2F2N17O9 and a molecular weight of 1687.97 g/mol. Its IUPAC name is 9-bromo-2-(3-cyclopropyl-1,2,4-triazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-bromo-5-fluoropyridine;2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(5-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(3-cyclopropyl-1,2,4-triazol-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-(3-cyclopropyl-1,2,4-triazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-bromo-5-fluoropyridine;2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(5-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(3-cyclopropyl-1,2,4-triazol-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: 157437826
• Molecular Formula: C82H90B3Br2F2N17O9
• Molecular Weight: 1687.97 g/mol
• Exact Mass: 1685.57
• IUPAC Name: 9-bromo-2-(3-cyclopropyl-1,2,4-triazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-bromo-5-fluoropyridine;2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(5-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(3-cyclopropyl-1,2,4-triazol-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)n4)C=C32)OC1(C)C.Fc1ccc(Br)nc1.O=C1CN=C(n2cnc(C3CC3)n2)C=C2c3cccc(-c4ccc(F)cn4)c3CCN12.O=C1CN=C(n2cnc(C3CC3)n2)C=C2c3cccc(Br)c3CCN12
• InChI: InChI=1S/C24H28BN5O3.C23H19FN6O.C18H16BrN5O.C12H24B2O4.C5H3BrFN/c1-23(2)24(3,4)33-25(32-23)18-7-5-6-17-16(18)10-11-29-19(17)12-20(26-13-21(29)31)30-14-27-22(28-30)15-8-9-15;24-15-6-7-19(25-11-15)17-2-1-3-18-16(17)8-9-29-20(18)10-21(26-12-22(29)31)30-13-27-23(28-30)14-4-5-14;19-14-3-1-2-13-12(14)6-7-23-15(13)8-16(20-9-17(23)25)24-10-21-18(22-24)11-4-5-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;6-5-2-1-4(7)3-8-5/h5-7,12,14-15H,8-11,13H2,1-4H3;1-3,6-7,10-11,13-14H,4-5,8-9,12H2;1-3,8,10-11H,4-7,9H2;1-8H3;1-3H
• InChIKey: BRHVYYBBXZJZDU-UHFFFAOYSA-N
• XLogP: 12.02
• TPSA: 271.30 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 6
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1687.97
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

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-(3-cyclopropyl-1,2,4-triazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-bromo-5-fluoropyridine;2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(5-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(3-cyclopropyl-1,2,4-triazol-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-(3-cyclopropyl-1,2,4-triazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-bromo-5-fluoropyridine;2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(5-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(3-cyclopropyl-1,2,4-triazol-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 157437826) is 9-bromo-2-(3-cyclopropyl-1,2,4-triazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-bromo-5-fluoropyridine;2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(5-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(3-cyclopropyl-1,2,4-triazol-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-(3-cyclopropyl-1,2,4-triazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-bromo-5-fluoropyridine;2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(5-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(3-cyclopropyl-1,2,4-triazol-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-(3-cyclopropyl-1,2,4-triazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-bromo-5-fluoropyridine;2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(5-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(3-cyclopropyl-1,2,4-triazol-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)n4)C=C32)OC1(C)C.Fc1ccc(Br)nc1.O=C1CN=C(n2cnc(C3CC3)n2)C=C2c3cccc(-c4ccc(F)cn4)c3CCN12.O=C1CN=C(n2cnc(C3CC3)n2)C=C2c3cccc(Br)c3CCN12.

What is the InChIKey of 9-bromo-2-(3-cyclopropyl-1,2,4-triazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-bromo-5-fluoropyridine;2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(5-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(3-cyclopropyl-1,2,4-triazol-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 BRHVYYBBXZJZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BN5O3.C23H19FN6O.C18H16BrN5O.C12H24B2O4.C5H3BrFN/c1-23(2)24(3,4)33-25(32-23)18-7-5-6-17-16(18)10-11-29-19(17)12-20(26-13-21(29)31)30-14-27-22(28-30)15-8-9-15;24-15-6-7-19(25-11-15)17-2-1-3-18-16(17)8-9-29-20(18)10-21(26-12-22(29)31)30-13-27-23(28-30)14-4-5-14;19-14-3-1-2-13-12(14)6-7-23-15(13)8-16(20-9-17(23)25)24-10-21-18(22-24)11-4-5-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;6-5-2-1-4(7)3-8-5/h5-7,12,14-15H,8-11,13H2,1-4H3;1-3,6-7,10-11,13-14H,4-5,8-9,12H2;1-3,8,10-11H,4-7,9H2;1-8H3;1-3H.

What are the key properties of 9-bromo-2-(3-cyclopropyl-1,2,4-triazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-bromo-5-fluoropyridine;2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(5-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(3-cyclopropyl-1,2,4-triazol-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-(3-cyclopropyl-1,2,4-triazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-bromo-5-fluoropyridine;2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(5-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(3-cyclopropyl-1,2,4-triazol-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 1687.97 g/mol, XLogP of 12.02, 6 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-2-(3-cyclopropyl-1,2,4-triazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-bromo-5-fluoropyridine;2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(5-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(3-cyclopropyl-1,2,4-triazol-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 157437826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).