1-[3-cyclopropyl-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;5-[7-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-2-methyl-1,3-thiazole

C56H60BF2IN10O4S2 — CID 157303452

About 1-[3-cyclopropyl-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;5-[7-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-2-methyl-1,3-thiazole

1-[3-cyclopropyl-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;5-[7-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-2-methyl-1,3-thiazole (PubChem CID 157303452) has the molecular formula C56H60BF2IN10O4S2 and a molecular weight of 1177.01 g/mol. Its IUPAC name is 1-[3-cyclopropyl-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;5-[7-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-2-methyl-1,3-thiazole.

Molecular Properties

• Compound Name: 1-[3-cyclopropyl-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;5-[7-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-2-methyl-1,3-thiazole
• PubChem CID: 157303452
• Molecular Formula: C56H60BF2IN10O4S2
• Molecular Weight: 1177.01 g/mol
• Exact Mass: 1176.33
• IUPAC Name: 1-[3-cyclopropyl-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;5-[7-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-2-methyl-1,3-thiazole
• SMILES: CCC(=O)N1CCn2c(C3CC3)nc(-c3c(F)ccc4cc(-c5cnc(C)s5)ncc34)c2C1.CCC(=O)N1CCn2c(C3CC3)nc(I)c2C1.Cc1ncc(-c2cc3ccc(F)c(B4OC(C)(C)C(C)(C)O4)c3cn2)s1
• InChI: InChI=1S/C25H24FN5OS.C19H20BFN2O2S.C12H16IN3O/c1-3-22(32)30-8-9-31-20(13-30)24(29-25(31)15-4-5-15)23-17-11-28-19(21-12-27-14(2)33-21)10-16(17)6-7-18(23)26;1-11-22-10-16(26-11)15-8-12-6-7-14(21)17(13(12)9-23-15)20-24-18(2,3)19(4,5)25-20;1-2-10(17)15-5-6-16-9(7-15)11(13)14-12(16)8-3-4-8/h6-7,10-12,15H,3-5,8-9,13H2,1-2H3;6-10H,1-5H3;8H,2-7H2,1H3
• InChIKey: BCECBXUKYLFPJT-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 146.28 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.01
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopropyl-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;5-[7-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-2-methyl-1,3-thiazole?

The IUPAC name of 1-[3-cyclopropyl-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;5-[7-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-2-methyl-1,3-thiazole (CID 157303452) is 1-[3-cyclopropyl-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;5-[7-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-2-methyl-1,3-thiazole.

What is the SMILES notation for 1-[3-cyclopropyl-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;5-[7-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-2-methyl-1,3-thiazole?

The canonical SMILES for 1-[3-cyclopropyl-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;5-[7-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-2-methyl-1,3-thiazole is CCC(=O)N1CCn2c(C3CC3)nc(-c3c(F)ccc4cc(-c5cnc(C)s5)ncc34)c2C1.CCC(=O)N1CCn2c(C3CC3)nc(I)c2C1.Cc1ncc(-c2cc3ccc(F)c(B4OC(C)(C)C(C)(C)O4)c3cn2)s1.

What is the InChIKey of 1-[3-cyclopropyl-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;5-[7-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-2-methyl-1,3-thiazole?

The InChIKey is BCECBXUKYLFPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5OS.C19H20BFN2O2S.C12H16IN3O/c1-3-22(32)30-8-9-31-20(13-30)24(29-25(31)15-4-5-15)23-17-11-28-19(21-12-27-14(2)33-21)10-16(17)6-7-18(23)26;1-11-22-10-16(26-11)15-8-12-6-7-14(21)17(13(12)9-23-15)20-24-18(2,3)19(4,5)25-20;1-2-10(17)15-5-6-16-9(7-15)11(13)14-12(16)8-3-4-8/h6-7,10-12,15H,3-5,8-9,13H2,1-2H3;6-10H,1-5H3;8H,2-7H2,1H3.

What are the key properties of 1-[3-cyclopropyl-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;5-[7-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-2-methyl-1,3-thiazole?

1-[3-cyclopropyl-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;5-[7-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-2-methyl-1,3-thiazole has a molecular weight of 1177.01 g/mol, XLogP of 11.52, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-cyclopropyl-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;5-[7-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 157303452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).