N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one

C62H50BBrF4N6O10 — CID 160951663

About N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one

N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one (PubChem CID 160951663) has the molecular formula C62H50BBrF4N6O10 and a molecular weight of 1205.82 g/mol. Its IUPAC name is N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one
• PubChem CID: 160951663
• Molecular Formula: C62H50BBrF4N6O10
• Molecular Weight: 1205.82 g/mol
• Exact Mass: 1204.28
• IUPAC Name: N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one
• SMILES: CC1(C)OB(c2ccc3c(c2)C(=O)NC3)OC1(C)C.O=C(Nc1cc2ccccc2c(Br)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.O=C1NCc2ccc(-c3nc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)cc4ccccc34)cc21
• InChI: InChI=1S/C28H19F2N3O4.C20H13BrF2N2O3.C14H18BNO3/c29-28(30)36-21-8-7-18(13-22(21)37-28)27(9-10-27)26(35)33-23-12-15-3-1-2-4-19(15)24(32-23)16-5-6-17-14-31-25(34)20(17)11-16;21-17-13-4-2-1-3-11(13)9-16(24-17)25-18(26)19(7-8-19)12-5-6-14-15(10-12)28-20(22,23)27-14;1-13(2)14(3,4)19-15(18-13)10-6-5-9-8-16-12(17)11(9)7-10/h1-8,11-13H,9-10,14H2,(H,31,34)(H,32,33,35);1-6,9-10H,7-8H2,(H,24,25,26);5-7H,8H2,1-4H3,(H,16,17)
• InChIKey: SVVNOKKKKCNRTO-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 197.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.82
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one?

The IUPAC name of N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one (CID 160951663) is N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one.

What is the SMILES notation for N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one?

The canonical SMILES for N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one is CC1(C)OB(c2ccc3c(c2)C(=O)NC3)OC1(C)C.O=C(Nc1cc2ccccc2c(Br)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.O=C1NCc2ccc(-c3nc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)cc4ccccc34)cc21.

What is the InChIKey of N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one?

The InChIKey is SVVNOKKKKCNRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F2N3O4.C20H13BrF2N2O3.C14H18BNO3/c29-28(30)36-21-8-7-18(13-22(21)37-28)27(9-10-27)26(35)33-23-12-15-3-1-2-4-19(15)24(32-23)16-5-6-17-14-31-25(34)20(17)11-16;21-17-13-4-2-1-3-11(13)9-16(24-17)25-18(26)19(7-8-19)12-5-6-14-15(10-12)28-20(22,23)27-14;1-13(2)14(3,4)19-15(18-13)10-6-5-9-8-16-12(17)11(9)7-10/h1-8,11-13H,9-10,14H2,(H,31,34)(H,32,33,35);1-6,9-10H,7-8H2,(H,24,25,26);5-7H,8H2,1-4H3,(H,16,17).

What are the key properties of N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one?

N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 1205.82 g/mol, XLogP of 11.36, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 160951663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).