1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen

C₈₄H₇₆F₄N₁₀O₁₂S — CID 158936513

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 158936513) has the molecular formula C₈₄H₇₆F₄N₁₀O₁₂S and a molecular weight of 1525.65 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen
• PubChem CID: 158936513
• Molecular Formula: C₈₄H₇₆F₄N₁₀O₁₂S
• Molecular Weight: 1525.65 g/mol
• Exact Mass: 1524.53
• IUPAC Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen
• SMILES: COc1ccc(C2(C(=O)Nc3cc4ccccc4c(N4CCN(c5ccccc5)C(=O)C4)n3)CC2)cc1.NS(=O)(=O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.O=C1NCc2ccc(-c3nc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)cc4ccccc34)cc21.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C30H28N4O3.C28H19F2N3O4.C26H19F2N3O5S.5H2/c1-37-24-13-11-22(12-14-24)30(15-16-30)29(36)32-26-19-21-7-5-6-10-25(21)28(31-26)33-17-18-34(27(35)20-33)23-8-3-2-4-9-23;29-28(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;27-26(28)35-20-9-8-17(14-21(20)36-26)25(10-11-25)24(32)31-22-13-15-4-1-2-7-19(15)23(30-22)16-5-3-6-18(12-16)37(29,33)34;;;;;/h2-14,19H,15-18,20H2,1H3,(H,31,32,36);1-8,11-13H,9-10,14H2,(H,31,34)(H,32,33,35);1-9,12-14H,10-11H2,(H2,29,33,34)(H,30,31,32);5*1H
• InChIKey: JJSGITDVBONHFO-UHFFFAOYSA-N
• XLogP: 15.67
• TPSA: 284.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1525.65
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen?

The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen (CID 158936513) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen.

What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen?

The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen is COc1ccc(C2(C(=O)Nc3cc4ccccc4c(N4CCN(c5ccccc5)C(=O)C4)n3)CC2)cc1.NS(=O)(=O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.O=C1NCc2ccc(-c3nc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)cc4ccccc34)cc21.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen?

The InChIKey is JJSGITDVBONHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3.C28H19F2N3O4.C26H19F2N3O5S.5H2/c1-37-24-13-11-22(12-14-24)30(15-16-30)29(36)32-26-19-21-7-5-6-10-25(21)28(31-26)33-17-18-34(27(35)20-33)23-8-3-2-4-9-23;29-28(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;27-26(28)35-20-9-8-17(14-21(20)36-26)25(10-11-25)24(32)31-22-13-15-4-1-2-7-19(15)23(30-22)16-5-3-6-18(12-16)37(29,33)34;;;;;/h2-14,19H,15-18,20H2,1H3,(H,31,32,36);1-8,11-13H,9-10,14H2,(H,31,34)(H,32,33,35);1-9,12-14H,10-11H2,(H2,29,33,34)(H,30,31,32);5*1H.

What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen?

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 1525.65 g/mol, XLogP of 15.67, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-oxo-1,2-dihydroisoindol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 158936513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158936513 — identifiers, structure, computed properties (public domain)

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