2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-[8-fluoro-2-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one

C76H72BBrF2N14O12 — CID 159423415

About 2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-[8-fluoro-2-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one

2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-[8-fluoro-2-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one (PubChem CID 159423415) has the molecular formula C76H72BBrF2N14O12 and a molecular weight of 1502.21 g/mol. Its IUPAC name is 2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-[8-fluoro-2-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one.

Molecular Properties

• Compound Name: 2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-[8-fluoro-2-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one
• PubChem CID: 159423415
• Molecular Formula: C76H72BBrF2N14O12
• Molecular Weight: 1502.21 g/mol
• Exact Mass: 1500.47
• IUPAC Name: 2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-[8-fluoro-2-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one
• SMILES: CC(C)(C#N)c1cc(F)c2c(=O)n(-c3cccc(Br)c3C=O)ccc2c1.Cn1nc(-c2cccc(-n3ccc4cc(C(C)(C)C#N)cc(F)c4c3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.Cn1nc(B2OC(C)(C)C(C)(C)O2)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
• InChI: InChI=1S/C35H30FN7O5.C21H28BN5O5.C20H14BrFN2O2/c1-35(2,20-37)23-15-21-9-10-43(34(47)31(21)26(36)16-23)29-6-4-5-24(25(29)19-44)27-17-28(33(46)41(3)40-27)39-30-8-7-22(18-38-30)32(45)42-11-13-48-14-12-42;1-20(2)21(3,4)32-22(31-20)16-12-15(19(29)26(5)25-16)24-17-7-6-14(13-23-17)18(28)27-8-10-30-11-9-27;1-20(2,11-23)13-8-12-6-7-24(19(26)18(12)16(22)9-13)17-5-3-4-15(21)14(17)10-25/h4-10,15-19H,11-14H2,1-3H3,(H,38,39);6-7,12-13H,8-11H2,1-5H3,(H,23,24);3-10H,1-2H3
• InChIKey: LQAWIYKGFCQNOU-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 322.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1502.21
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-[8-fluoro-2-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one?

The IUPAC name of 2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-[8-fluoro-2-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one (CID 159423415) is 2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-[8-fluoro-2-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one.

What is the SMILES notation for 2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-[8-fluoro-2-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one?

The canonical SMILES for 2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-[8-fluoro-2-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one is CC(C)(C#N)c1cc(F)c2c(=O)n(-c3cccc(Br)c3C=O)ccc2c1.Cn1nc(-c2cccc(-n3ccc4cc(C(C)(C)C#N)cc(F)c4c3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.Cn1nc(B2OC(C)(C)C(C)(C)O2)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.

What is the InChIKey of 2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-[8-fluoro-2-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one?

The InChIKey is LQAWIYKGFCQNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN7O5.C21H28BN5O5.C20H14BrFN2O2/c1-35(2,20-37)23-15-21-9-10-43(34(47)31(21)26(36)16-23)29-6-4-5-24(25(29)19-44)27-17-28(33(46)41(3)40-27)39-30-8-7-22(18-38-30)32(45)42-11-13-48-14-12-42;1-20(2)21(3,4)32-22(31-20)16-12-15(19(29)26(5)25-16)24-17-7-6-14(13-23-17)18(28)27-8-10-30-11-9-27;1-20(2,11-23)13-8-12-6-7-24(19(26)18(12)16(22)9-13)17-5-3-4-15(21)14(17)10-25/h4-10,15-19H,11-14H2,1-3H3,(H,38,39);6-7,12-13H,8-11H2,1-5H3,(H,23,24);3-10H,1-2H3.

What are the key properties of 2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-[8-fluoro-2-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one?

2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-[8-fluoro-2-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one has a molecular weight of 1502.21 g/mol, XLogP of 9.31, 14 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-[8-fluoro-2-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile;2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one is sourced from PubChem (CID 159423415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).