2-cyclohexyl-N-[4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-1-adamantyl]acetamide

C30H38FN3O2 — CID 122499055

IUPAC2-cyclohexyl-N-[4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-1-adamantyl]acetamide
SMILESO=C(CC1CCCCC1)NC12CC3CC(C1)C(C(O)CC1c4c(F)cccc4-c4cncn41)C(C3)C2
InChIInChI=1S/C30H38FN3O2/c31-23-8-4-7-22-25-16-32-17-34(25)24(29(22)23)12-26(35)28-20-9-19-10-21(28)15-30(13-19,14-20)33-27(36)11-18-5-2-1-3-6-18/h4,7-8,16-21,24,26,28,35H,1-3,5-6,9-15H2,(H,33,36)
InChIKeyLTWABHDBHVNENL-UHFFFAOYSA-N
MW491.65 g/mol
LogP5.62
Rot. Bonds6

About 2-cyclohexyl-N-[4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-1-adamantyl]acetamide

2-cyclohexyl-N-[4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-1-adamantyl]acetamide (PubChem CID 122499055) has the molecular formula C30H38FN3O2 and a molecular weight of 491.65 g/mol. Its IUPAC name is 2-cyclohexyl-N-[4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-1-adamantyl]acetamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-1-adamantyl]acetamide
PubChem CID122499055
Molecular FormulaC30H38FN3O2
Molecular Weight491.65 g/mol
Exact Mass491.29
IUPAC Name2-cyclohexyl-N-[4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-1-adamantyl]acetamide
SMILESO=C(CC1CCCCC1)NC12CC3CC(C1)C(C(O)CC1c4c(F)cccc4-c4cncn41)C(C3)C2
InChIInChI=1S/C30H38FN3O2/c31-23-8-4-7-22-25-16-32-17-34(25)24(29(22)23)12-26(35)28-20-9-19-10-21(28)15-30(13-19,14-20)33-27(36)11-18-5-2-1-3-6-18/h4,7-8,16-21,24,26,28,35H,1-3,5-6,9-15H2,(H,33,36)
InChIKeyLTWABHDBHVNENL-UHFFFAOYSA-N
XLogP5.62
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.65
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-1-adamantyl]acetamide?
The IUPAC name of 2-cyclohexyl-N-[4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-1-adamantyl]acetamide (CID 122499055) is 2-cyclohexyl-N-[4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-1-adamantyl]acetamide.
What is the SMILES notation for 2-cyclohexyl-N-[4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-1-adamantyl]acetamide?
The canonical SMILES for 2-cyclohexyl-N-[4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-1-adamantyl]acetamide is O=C(CC1CCCCC1)NC12CC3CC(C1)C(C(O)CC1c4c(F)cccc4-c4cncn41)C(C3)C2.
What is the InChIKey of 2-cyclohexyl-N-[4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-1-adamantyl]acetamide?
The InChIKey is LTWABHDBHVNENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN3O2/c31-23-8-4-7-22-25-16-32-17-34(25)24(29(22)23)12-26(35)28-20-9-19-10-21(28)15-30(13-19,14-20)33-27(36)11-18-5-2-1-3-6-18/h4,7-8,16-21,24,26,28,35H,1-3,5-6,9-15H2,(H,33,36).
What are the key properties of 2-cyclohexyl-N-[4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-1-adamantyl]acetamide?
2-cyclohexyl-N-[4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-1-adamantyl]acetamide has a molecular weight of 491.65 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-1-adamantyl]acetamide is sourced from PubChem (CID 122499055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).