2-bromo-6-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde;2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-one

C79H79BrF4N10O12 — CID 157417718

About 2-bromo-6-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde;2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-one

2-bromo-6-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde;2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-one (PubChem CID 157417718) has the molecular formula C79H79BrF4N10O12 and a molecular weight of 1516.45 g/mol. Its IUPAC name is 2-bromo-6-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde;2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-one.

Molecular Properties

• Compound Name: 2-bromo-6-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde;2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-one
• PubChem CID: 157417718
• Molecular Formula: C79H79BrF4N10O12
• Molecular Weight: 1516.45 g/mol
• Exact Mass: 1514.50
• IUPAC Name: 2-bromo-6-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde;2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-one
• SMILES: Cn1cc(-c2cccc(N3CCc4cc(C5(C(F)F)CC5)ccc4C3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.Cn1cc(C2OC(C)(C)C(C)(C)O2)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.O=Cc1c(Br)cccc1N1CCc2cc(C3(C(F)F)CC3)ccc2C1=O
• InChI: InChI=1S/C36H33F2N5O5.C23H30N4O5.C20H16BrF2NO2/c1-41-20-24(18-29(34(41)47)40-31-8-5-23(19-39-31)32(45)42-13-15-48-16-14-42)26-3-2-4-30(28(26)21-44)43-12-9-22-17-25(6-7-27(22)33(43)46)36(10-11-36)35(37)38;1-22(2)23(3,4)32-21(31-22)16-12-17(20(29)26(5)14-16)25-18-7-6-15(13-24-18)19(28)27-8-10-30-11-9-27;21-16-2-1-3-17(15(16)11-25)24-9-6-12-10-13(4-5-14(12)18(24)26)20(7-8-20)19(22)23/h2-8,17-21,35H,9-16H2,1H3,(H,39,40);6-7,12-14,21H,8-11H2,1-5H3,(H,24,25);1-5,10-11,19H,6-9H2
• InChIKey: BPAVRVNYPMDESZ-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 246.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1516.45
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde;2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-one?

The IUPAC name of 2-bromo-6-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde;2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-one (CID 157417718) is 2-bromo-6-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde;2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-one.

What is the SMILES notation for 2-bromo-6-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde;2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-one?

The canonical SMILES for 2-bromo-6-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde;2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-one is Cn1cc(-c2cccc(N3CCc4cc(C5(C(F)F)CC5)ccc4C3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.Cn1cc(C2OC(C)(C)C(C)(C)O2)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.O=Cc1c(Br)cccc1N1CCc2cc(C3(C(F)F)CC3)ccc2C1=O.

What is the InChIKey of 2-bromo-6-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde;2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-one?

The InChIKey is BPAVRVNYPMDESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F2N5O5.C23H30N4O5.C20H16BrF2NO2/c1-41-20-24(18-29(34(41)47)40-31-8-5-23(19-39-31)32(45)42-13-15-48-16-14-42)26-3-2-4-30(28(26)21-44)43-12-9-22-17-25(6-7-27(22)33(43)46)36(10-11-36)35(37)38;1-22(2)23(3,4)32-21(31-22)16-12-17(20(29)26(5)14-16)25-18-7-6-15(13-24-18)19(28)27-8-10-30-11-9-27;21-16-2-1-3-17(15(16)11-25)24-9-6-12-10-13(4-5-14(12)18(24)26)20(7-8-20)19(22)23/h2-8,17-21,35H,9-16H2,1H3,(H,39,40);6-7,12-14,21H,8-11H2,1-5H3,(H,24,25);1-5,10-11,19H,6-9H2.

What are the key properties of 2-bromo-6-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde;2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-one?

2-bromo-6-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde;2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-one has a molecular weight of 1516.45 g/mol, XLogP of 12.34, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]benzaldehyde;2-[6-[1-(difluoromethyl)cyclopropyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-one is sourced from PubChem (CID 157417718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).