1-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]cyclopropan-1-ol;methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate

C41H46Cl2F2N4O3 — CID 159810479

About 1-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]cyclopropan-1-ol;methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate

1-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]cyclopropan-1-ol;methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate (PubChem CID 159810479) has the molecular formula C41H46Cl2F2N4O3 and a molecular weight of 751.75 g/mol. Its IUPAC name is 1-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]cyclopropan-1-ol;methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: 1-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]cyclopropan-1-ol;methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate
• PubChem CID: 159810479
• Molecular Formula: C41H46Cl2F2N4O3
• Molecular Weight: 751.75 g/mol
• Exact Mass: 750.29
• IUPAC Name: 1-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]cyclopropan-1-ol;methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.OC1(C2CCC(F)(CCC3c4c(Cl)cccc4-c4cncn43)CC2)CC1
• InChI: InChI=1S/C21H24ClFN2O.C20H22ClFN2O2/c22-16-3-1-2-15-18-12-24-13-25(18)17(19(15)16)6-9-20(23)7-4-14(5-8-20)21(26)10-11-21;1-26-19(25)13-5-8-20(22,9-6-13)10-7-16-18-14(3-2-4-15(18)21)17-11-23-12-24(16)17/h1-3,12-14,17,26H,4-11H2;2-4,11-13,16H,5-10H2,1H3
• InChIKey: NKYNUPFYBAMSFF-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 82.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.75
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]cyclopropan-1-ol;methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate?

The IUPAC name of 1-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]cyclopropan-1-ol;methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate (CID 159810479) is 1-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]cyclopropan-1-ol;methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate.

What is the SMILES notation for 1-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]cyclopropan-1-ol;methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate?

The canonical SMILES for 1-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]cyclopropan-1-ol;methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate is COC(=O)C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.OC1(C2CCC(F)(CCC3c4c(Cl)cccc4-c4cncn43)CC2)CC1.

What is the InChIKey of 1-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]cyclopropan-1-ol;methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate?

The InChIKey is NKYNUPFYBAMSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O.C20H22ClFN2O2/c22-16-3-1-2-15-18-12-24-13-25(18)17(19(15)16)6-9-20(23)7-4-14(5-8-20)21(26)10-11-21;1-26-19(25)13-5-8-20(22,9-6-13)10-7-16-18-14(3-2-4-15(18)21)17-11-23-12-24(16)17/h1-3,12-14,17,26H,4-11H2;2-4,11-13,16H,5-10H2,1H3.

What are the key properties of 1-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]cyclopropan-1-ol;methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate?

1-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]cyclopropan-1-ol;methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate has a molecular weight of 751.75 g/mol, XLogP of 10.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]cyclopropan-1-ol;methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate is sourced from PubChem (CID 159810479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).