1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-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;molecular hydrogen

C56H46F4N6O7 — CID 160596880

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-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;molecular hydrogen

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-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;molecular hydrogen (PubChem CID 160596880) has the molecular formula C56H46F4N6O7 and a molecular weight of 991.01 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-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;molecular hydrogen.

Molecular Properties

• Compound Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-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;molecular hydrogen
• PubChem CID: 160596880
• Molecular Formula: C56H46F4N6O7
• Molecular Weight: 991.01 g/mol
• Exact Mass: 990.34
• IUPAC Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-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;molecular hydrogen
• SMILES: O=C(Nc1cc2ccccc2c(-c2ccc3[nH]ccc3c2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.O=C1NCc2ccc(-c3nc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)cc4ccccc34)cc21.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C28H19F2N3O4.C28H19F2N3O3.4H2/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;29-28(30)35-22-8-6-19(15-23(22)36-28)27(10-11-27)26(34)33-24-14-16-3-1-2-4-20(16)25(32-24)18-5-7-21-17(13-18)9-12-31-21;;;;/h1-8,11-13H,9-10,14H2,(H,31,34)(H,32,33,35);1-9,12-15,31H,10-11H2,(H,32,33,34);4*1H
• InChIKey: RDTBUUKZVJLDHF-UHFFFAOYSA-N
• XLogP: 12.50
• TPSA: 165.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.01
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-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;molecular hydrogen?

The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-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;molecular hydrogen (CID 160596880) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-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;molecular hydrogen.

What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-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;molecular hydrogen?

The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-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;molecular hydrogen is O=C(Nc1cc2ccccc2c(-c2ccc3[nH]ccc3c2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.O=C1NCc2ccc(-c3nc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)cc4ccccc34)cc21.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-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;molecular hydrogen?

The InChIKey is RDTBUUKZVJLDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F2N3O4.C28H19F2N3O3.4H2/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;29-28(30)35-22-8-6-19(15-23(22)36-28)27(10-11-27)26(34)33-24-14-16-3-1-2-4-20(16)25(32-24)18-5-7-21-17(13-18)9-12-31-21;;;;/h1-8,11-13H,9-10,14H2,(H,31,34)(H,32,33,35);1-9,12-15,31H,10-11H2,(H,32,33,34);4*1H.

What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-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;molecular hydrogen?

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-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;molecular hydrogen has a molecular weight of 991.01 g/mol, XLogP of 12.50, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(1H-indol-5-yl)isoquinolin-3-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;molecular hydrogen is sourced from PubChem (CID 160596880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).