tris([4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]methanol);4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-amine)

C110H129Cl3F7N15O4 — CID 159627271

About tris([4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]methanol);4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-amine)

tris([4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]methanol);4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-amine) (PubChem CID 159627271) has the molecular formula C110H129Cl3F7N15O4 and a molecular weight of 1964.69 g/mol. Its IUPAC name is tris([4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]methanol);4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-amine).

Molecular Properties

• Compound Name: tris([4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]methanol);4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-amine)
• PubChem CID: 159627271
• Molecular Formula: C110H129Cl3F7N15O4
• Molecular Weight: 1964.69 g/mol
• Exact Mass: 1961.93
• IUPAC Name: tris([4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]methanol);4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-amine)
• SMILES: NC1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.NC1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.OC1CCC(F)(CCC2c3nccc(F)c3-c3cncn32)CC1.OCC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.OCC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.OCC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1
• InChI: InChI=1S/3C19H22ClFN2O.2C18H22FN3.C17H19F2N3O/c3*20-15-3-1-2-14-17-10-22-12-23(17)16(18(14)15)6-9-19(21)7-4-13(11-24)5-8-19;2*19-18(8-5-13(20)6-9-18)10-7-16-14-3-1-2-4-15(14)17-11-21-12-22(16)17;18-12-4-8-21-16-13(22-10-20-9-14(22)15(12)16)3-7-17(19)5-1-11(23)2-6-17/h3*1-3,10,12-13,16,24H,4-9,11H2;2*1-4,11-13,16H,5-10,20H2;4,8-11,13,23H,1-3,5-7H2
• InChIKey: MOQUQAHQFYOMGG-UHFFFAOYSA-N
• XLogP: 25.43
• TPSA: 252.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1964.69
LogP ≤ 5	25.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of tris([4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]methanol);4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-amine)?

The IUPAC name of tris([4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]methanol);4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-amine) (CID 159627271) is tris([4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]methanol);4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-amine).

What is the SMILES notation for tris([4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]methanol);4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-amine)?

The canonical SMILES for tris([4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]methanol);4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-amine) is NC1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.NC1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.OC1CCC(F)(CCC2c3nccc(F)c3-c3cncn32)CC1.OCC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.OCC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.OCC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.

What is the InChIKey of tris([4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]methanol);4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-amine)?

The InChIKey is MOQUQAHQFYOMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H22ClFN2O.2C18H22FN3.C17H19F2N3O/c3*20-15-3-1-2-14-17-10-22-12-23(17)16(18(14)15)6-9-19(21)7-4-13(11-24)5-8-19;2*19-18(8-5-13(20)6-9-18)10-7-16-14-3-1-2-4-15(14)17-11-21-12-22(16)17;18-12-4-8-21-16-13(22-10-20-9-14(22)15(12)16)3-7-17(19)5-1-11(23)2-6-17/h3*1-3,10,12-13,16,24H,4-9,11H2;2*1-4,11-13,16H,5-10,20H2;4,8-11,13,23H,1-3,5-7H2.

What are the key properties of tris([4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]methanol);4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-amine)?

tris([4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]methanol);4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-amine) has a molecular weight of 1964.69 g/mol, XLogP of 25.43, 21 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tris([4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]methanol);4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol;bis(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-amine) is sourced from PubChem (CID 159627271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).