N-[1-[4-(acetamidomethyl)phenyl]isoquinolin-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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen

C55H47F4N5O7 — CID 159915311

About N-[1-[4-(acetamidomethyl)phenyl]isoquinolin-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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen

N-[1-[4-(acetamidomethyl)phenyl]isoquinolin-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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 159915311) has the molecular formula C55H47F4N5O7 and a molecular weight of 966.00 g/mol. Its IUPAC name is N-[1-[4-(acetamidomethyl)phenyl]isoquinolin-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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[1-[4-(acetamidomethyl)phenyl]isoquinolin-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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen
• PubChem CID: 159915311
• Molecular Formula: C55H47F4N5O7
• Molecular Weight: 966.00 g/mol
• Exact Mass: 965.34
• IUPAC Name: N-[1-[4-(acetamidomethyl)phenyl]isoquinolin-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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen
• SMILES: CC(=O)NCc1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)cc1.O=C(Nc1cc2ccccc2c(-c2ccccc2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C29H23F2N3O4.C26H18F2N2O3.3H2/c1-17(35)32-16-18-6-8-19(9-7-18)26-22-5-3-2-4-20(22)14-25(33-26)34-27(36)28(12-13-28)21-10-11-23-24(15-21)38-29(30,31)37-23;27-26(28)32-20-11-10-18(15-21(20)33-26)25(12-13-25)24(31)30-22-14-17-8-4-5-9-19(17)23(29-22)16-6-2-1-3-7-16;;;/h2-11,14-15H,12-13,16H2,1H3,(H,32,35)(H,33,34,36);1-11,14-15H,12-13H2,(H,29,30,31);3*1H
• InChIKey: NXRZDCYHLFQSNT-UHFFFAOYSA-N
• XLogP: 12.16
• TPSA: 150.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.00
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(acetamidomethyl)phenyl]isoquinolin-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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen?

The IUPAC name of N-[1-[4-(acetamidomethyl)phenyl]isoquinolin-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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen (CID 159915311) is N-[1-[4-(acetamidomethyl)phenyl]isoquinolin-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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen.

What is the SMILES notation for N-[1-[4-(acetamidomethyl)phenyl]isoquinolin-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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen?

The canonical SMILES for N-[1-[4-(acetamidomethyl)phenyl]isoquinolin-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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen is CC(=O)NCc1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)cc1.O=C(Nc1cc2ccccc2c(-c2ccccc2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.[H][H].[H][H].[H][H].

What is the InChIKey of N-[1-[4-(acetamidomethyl)phenyl]isoquinolin-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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen?

The InChIKey is NXRZDCYHLFQSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N3O4.C26H18F2N2O3.3H2/c1-17(35)32-16-18-6-8-19(9-7-18)26-22-5-3-2-4-20(22)14-25(33-26)34-27(36)28(12-13-28)21-10-11-23-24(15-21)38-29(30,31)37-23;27-26(28)32-20-11-10-18(15-21(20)33-26)25(12-13-25)24(31)30-22-14-17-8-4-5-9-19(17)23(29-22)16-6-2-1-3-7-16;;;/h2-11,14-15H,12-13,16H2,1H3,(H,32,35)(H,33,34,36);1-11,14-15H,12-13H2,(H,29,30,31);3*1H.

What are the key properties of N-[1-[4-(acetamidomethyl)phenyl]isoquinolin-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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen?

N-[1-[4-(acetamidomethyl)phenyl]isoquinolin-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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 966.00 g/mol, XLogP of 12.16, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(acetamidomethyl)phenyl]isoquinolin-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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 159915311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).