tris(2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetamide);tris(2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide)

C120H141Cl3F6N18O6 — CID 159873012

IUPACtris(2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetamide);tris(2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide)
SMILESNC(=O)CC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.NC(=O)CC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.NC(=O)CC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.NC(=O)CC1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.NC(=O)CC1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.NC(=O)CC1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/3C20H23ClFN3O.3C20H24FN3O/c3*21-15-3-1-2-14-17-11-24-12-25(17)16(19(14)15)6-9-20(22)7-4-13(5-8-20)10-18(23)26;3*21-20(8-5-14(6-9-20)11-19(22)25)10-7-17-15-3-1-2-4-16(15)18-12-23-13-24(17)18/h3*1-3,11-13,16H,4-10H2,(H2,23,26);3*1-4,12-14,17H,5-11H2,(H2,22,25)
InChIKeyNSNXKFDIDSKXGR-UHFFFAOYSA-N
MW2151.91 g/mol
LogP26.00
Rot. Bonds30

About tris(2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetamide);tris(2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide)

tris(2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetamide);tris(2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide) (PubChem CID 159873012) has the molecular formula C120H141Cl3F6N18O6 and a molecular weight of 2151.91 g/mol. Its IUPAC name is tris(2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetamide);tris(2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide).

Molecular Properties

Compound Nametris(2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetamide);tris(2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide)
PubChem CID159873012
Molecular FormulaC120H141Cl3F6N18O6
Molecular Weight2151.91 g/mol
Exact Mass2149.03
IUPAC Nametris(2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetamide);tris(2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide)
SMILESNC(=O)CC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.NC(=O)CC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.NC(=O)CC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.NC(=O)CC1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.NC(=O)CC1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.NC(=O)CC1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/3C20H23ClFN3O.3C20H24FN3O/c3*21-15-3-1-2-14-17-11-24-12-25(17)16(19(14)15)6-9-20(22)7-4-13(5-8-20)10-18(23)26;3*21-20(8-5-14(6-9-20)11-19(22)25)10-7-17-15-3-1-2-4-16(15)18-12-23-13-24(17)18/h3*1-3,11-13,16H,4-10H2,(H2,23,26);3*1-4,12-14,17H,5-11H2,(H2,22,25)
InChIKeyNSNXKFDIDSKXGR-UHFFFAOYSA-N
XLogP26.00
TPSA365.46 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms153
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002151.91
LogP ≤ 526.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze tris(2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetamide);tris(2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide) with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of tris(2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetamide);tris(2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide)?
The IUPAC name of tris(2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetamide);tris(2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide) (CID 159873012) is tris(2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetamide);tris(2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide).
What is the SMILES notation for tris(2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetamide);tris(2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide)?
The canonical SMILES for tris(2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetamide);tris(2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide) is NC(=O)CC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.NC(=O)CC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.NC(=O)CC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.NC(=O)CC1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.NC(=O)CC1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.NC(=O)CC1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.
What is the InChIKey of tris(2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetamide);tris(2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide)?
The InChIKey is NSNXKFDIDSKXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H23ClFN3O.3C20H24FN3O/c3*21-15-3-1-2-14-17-11-24-12-25(17)16(19(14)15)6-9-20(22)7-4-13(5-8-20)10-18(23)26;3*21-20(8-5-14(6-9-20)11-19(22)25)10-7-17-15-3-1-2-4-16(15)18-12-23-13-24(17)18/h3*1-3,11-13,16H,4-10H2,(H2,23,26);3*1-4,12-14,17H,5-11H2,(H2,22,25).
What are the key properties of tris(2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetamide);tris(2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide)?
tris(2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetamide);tris(2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide) has a molecular weight of 2151.91 g/mol, XLogP of 26.00, 30 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetamide);tris(2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide) is sourced from PubChem (CID 159873012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).