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-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen

C77H71F4N9O10 — CID 162160008

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-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-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-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 162160008) has the molecular formula C77H71F4N9O10 and a molecular weight of 1358.46 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-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-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-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen
• PubChem CID: 162160008
• Molecular Formula: C77H71F4N9O10
• Molecular Weight: 1358.46 g/mol
• Exact Mass: 1357.53
• 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-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen
• SMILES: COc1ccc(C2(C(=O)Nc3cc4ccccc4c(N4CCOCC4)n3)CC2)cc1.O=C(Nc1cc2ccccc2c(-c2ccc(=O)[nH]c2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.O=C(Nc1cc2ccccc2c(-c2ccc3[nH]ccc3c2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C28H19F2N3O3.C25H17F2N3O4.C24H25N3O3.5H2/c29-28(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;26-25(27)33-18-7-6-16(12-19(18)34-25)24(9-10-24)23(32)30-20-11-14-3-1-2-4-17(14)22(29-20)15-5-8-21(31)28-13-15;1-29-19-8-6-18(7-9-19)24(10-11-24)23(28)26-21-16-17-4-2-3-5-20(17)22(25-21)27-12-14-30-15-13-27;;;;;/h1-9,12-15,31H,10-11H2,(H,32,33,34);1-8,11-13H,9-10H2,(H,28,31)(H,29,30,32);2-9,16H,10-15H2,1H3,(H,25,26,28);5*1H
• InChIKey: ZMIRTJHSGKPOSC-UHFFFAOYSA-N
• XLogP: 15.94
• TPSA: 233.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1358.46
LogP ≤ 5	15.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-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-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen (CID 162160008) 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-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-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-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-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-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen is COc1ccc(C2(C(=O)Nc3cc4ccccc4c(N4CCOCC4)n3)CC2)cc1.O=C(Nc1cc2ccccc2c(-c2ccc(=O)[nH]c2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.O=C(Nc1cc2ccccc2c(-c2ccc3[nH]ccc3c2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.[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-(1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen?

The InChIKey is ZMIRTJHSGKPOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F2N3O3.C25H17F2N3O4.C24H25N3O3.5H2/c29-28(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;26-25(27)33-18-7-6-16(12-19(18)34-25)24(9-10-24)23(32)30-20-11-14-3-1-2-4-17(14)22(29-20)15-5-8-21(31)28-13-15;1-29-19-8-6-18(7-9-19)24(10-11-24)23(28)26-21-16-17-4-2-3-5-20(17)22(25-21)27-12-14-30-15-13-27;;;;;/h1-9,12-15,31H,10-11H2,(H,32,33,34);1-8,11-13H,9-10H2,(H,28,31)(H,29,30,32);2-9,16H,10-15H2,1H3,(H,25,26,28);5*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-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-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-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 1358.46 g/mol, XLogP of 15.94, 13 rotatable bonds, 5 hydrogen bond donors, and 14 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-(6-oxo-1H-pyridin-3-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(1-morpholin-4-ylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 162160008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).