9-bromo-2-(4-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-10-fluoro-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;cyclopropylboronic acid;9-cyclopropyl-2-(4-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;5-ethyl-1H-imidazole

C60H62BBr2F3N12O6 — CID 157102140

About 9-bromo-2-(4-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-10-fluoro-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;cyclopropylboronic acid;9-cyclopropyl-2-(4-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;5-ethyl-1H-imidazole

9-bromo-2-(4-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-10-fluoro-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;cyclopropylboronic acid;9-cyclopropyl-2-(4-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;5-ethyl-1H-imidazole (PubChem CID 157102140) has the molecular formula C60H62BBr2F3N12O6 and a molecular weight of 1274.85 g/mol. Its IUPAC name is 9-bromo-2-(4-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-10-fluoro-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;cyclopropylboronic acid;9-cyclopropyl-2-(4-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;5-ethyl-1H-imidazole.

Molecular Properties

• Compound Name: 9-bromo-2-(4-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-10-fluoro-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;cyclopropylboronic acid;9-cyclopropyl-2-(4-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;5-ethyl-1H-imidazole
• PubChem CID: 157102140
• Molecular Formula: C60H62BBr2F3N12O6
• Molecular Weight: 1274.85 g/mol
• Exact Mass: 1272.33
• IUPAC Name: 9-bromo-2-(4-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-10-fluoro-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;cyclopropylboronic acid;9-cyclopropyl-2-(4-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;5-ethyl-1H-imidazole
• SMILES: CCc1cn(C2=NCC(=O)N3CCc4c(ccc(F)c4Br)C3=C2)cn1.CCc1cn(C2=NCC(=O)N3CCc4c(ccc(F)c4C4CC4)C3=C2)cn1.CCc1cnc[nH]1.O=C1C=C2c3ccc(F)c(Br)c3CCN2C(=O)CN1.OB(O)C1CC1
• InChI: InChI=1S/C21H21FN4O.C18H16BrFN4O.C13H10BrFN2O2.C5H8N2.C3H7BO2/c1-2-14-11-25(12-24-14)19-9-18-15-5-6-17(22)21(13-3-4-13)16(15)7-8-26(18)20(27)10-23-19;1-2-11-9-23(10-22-11)16-7-15-12-3-4-14(20)18(19)13(12)5-6-24(15)17(25)8-21-16;14-13-8-3-4-17-10(7(8)1-2-9(13)15)5-11(18)16-6-12(17)19;1-2-5-3-6-4-7-5;5-4(6)3-1-2-3/h5-6,9,11-13H,2-4,7-8,10H2,1H3;3-4,7,9-10H,2,5-6,8H2,1H3;1-2,5H,3-4,6H2,(H,16,18);3-4H,2H2,1H3,(H,6,7);3,5-6H,1-2H2
• InChIKey: AFWRDWBSPMKZLZ-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 219.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1274.85
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-10-fluoro-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;cyclopropylboronic acid;9-cyclopropyl-2-(4-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;5-ethyl-1H-imidazole?

The IUPAC name of 9-bromo-2-(4-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-10-fluoro-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;cyclopropylboronic acid;9-cyclopropyl-2-(4-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;5-ethyl-1H-imidazole (CID 157102140) is 9-bromo-2-(4-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-10-fluoro-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;cyclopropylboronic acid;9-cyclopropyl-2-(4-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;5-ethyl-1H-imidazole.

What is the SMILES notation for 9-bromo-2-(4-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-10-fluoro-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;cyclopropylboronic acid;9-cyclopropyl-2-(4-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;5-ethyl-1H-imidazole?

The canonical SMILES for 9-bromo-2-(4-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-10-fluoro-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;cyclopropylboronic acid;9-cyclopropyl-2-(4-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;5-ethyl-1H-imidazole is CCc1cn(C2=NCC(=O)N3CCc4c(ccc(F)c4Br)C3=C2)cn1.CCc1cn(C2=NCC(=O)N3CCc4c(ccc(F)c4C4CC4)C3=C2)cn1.CCc1cnc[nH]1.O=C1C=C2c3ccc(F)c(Br)c3CCN2C(=O)CN1.OB(O)C1CC1.

What is the InChIKey of 9-bromo-2-(4-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-10-fluoro-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;cyclopropylboronic acid;9-cyclopropyl-2-(4-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;5-ethyl-1H-imidazole?

The InChIKey is AFWRDWBSPMKZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O.C18H16BrFN4O.C13H10BrFN2O2.C5H8N2.C3H7BO2/c1-2-14-11-25(12-24-14)19-9-18-15-5-6-17(22)21(13-3-4-13)16(15)7-8-26(18)20(27)10-23-19;1-2-11-9-23(10-22-11)16-7-15-12-3-4-14(20)18(19)13(12)5-6-24(15)17(25)8-21-16;14-13-8-3-4-17-10(7(8)1-2-9(13)15)5-11(18)16-6-12(17)19;1-2-5-3-6-4-7-5;5-4(6)3-1-2-3/h5-6,9,11-13H,2-4,7-8,10H2,1H3;3-4,7,9-10H,2,5-6,8H2,1H3;1-2,5H,3-4,6H2,(H,16,18);3-4H,2H2,1H3,(H,6,7);3,5-6H,1-2H2.

What are the key properties of 9-bromo-2-(4-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-10-fluoro-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;cyclopropylboronic acid;9-cyclopropyl-2-(4-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;5-ethyl-1H-imidazole?

9-bromo-2-(4-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-10-fluoro-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;cyclopropylboronic acid;9-cyclopropyl-2-(4-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;5-ethyl-1H-imidazole has a molecular weight of 1274.85 g/mol, XLogP of 8.22, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-2-(4-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-bromo-10-fluoro-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;cyclopropylboronic acid;9-cyclopropyl-2-(4-ethylimidazol-1-yl)-10-fluoro-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;5-ethyl-1H-imidazole is sourced from PubChem (CID 157102140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).