2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(2-phenylethoxy)-1-adamantyl]ethanol

C30H33FN2O2 — CID 134195213

IUPAC2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(2-phenylethoxy)-1-adamantyl]ethanol
SMILESOC(CC1c2c(F)cccc2-c2cncn21)C12CC3CC(C1)C(OCCc1ccccc1)C(C3)C2
InChIInChI=1S/C30H33FN2O2/c31-24-8-4-7-23-26-17-32-18-33(26)25(28(23)24)13-27(34)30-14-20-11-21(15-30)29(22(12-20)16-30)35-10-9-19-5-2-1-3-6-19/h1-8,17-18,20-22,25,27,29,34H,9-16H2
InChIKeySANVDMFBVQWMIO-UHFFFAOYSA-N
MW472.60 g/mol
LogP5.80
Rot. Bonds7

About 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(2-phenylethoxy)-1-adamantyl]ethanol

2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(2-phenylethoxy)-1-adamantyl]ethanol (PubChem CID 134195213) has the molecular formula C30H33FN2O2 and a molecular weight of 472.60 g/mol. Its IUPAC name is 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(2-phenylethoxy)-1-adamantyl]ethanol.

Molecular Properties

Compound Name2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(2-phenylethoxy)-1-adamantyl]ethanol
PubChem CID134195213
Molecular FormulaC30H33FN2O2
Molecular Weight472.60 g/mol
Exact Mass472.25
IUPAC Name2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(2-phenylethoxy)-1-adamantyl]ethanol
SMILESOC(CC1c2c(F)cccc2-c2cncn21)C12CC3CC(C1)C(OCCc1ccccc1)C(C3)C2
InChIInChI=1S/C30H33FN2O2/c31-24-8-4-7-23-26-17-32-18-33(26)25(28(23)24)13-27(34)30-14-20-11-21(15-30)29(22(12-20)16-30)35-10-9-19-5-2-1-3-6-19/h1-8,17-18,20-22,25,27,29,34H,9-16H2
InChIKeySANVDMFBVQWMIO-UHFFFAOYSA-N
XLogP5.80
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.60
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(2-phenylethoxy)-1-adamantyl]ethanol?
The IUPAC name of 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(2-phenylethoxy)-1-adamantyl]ethanol (CID 134195213) is 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(2-phenylethoxy)-1-adamantyl]ethanol.
What is the SMILES notation for 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(2-phenylethoxy)-1-adamantyl]ethanol?
The canonical SMILES for 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(2-phenylethoxy)-1-adamantyl]ethanol is OC(CC1c2c(F)cccc2-c2cncn21)C12CC3CC(C1)C(OCCc1ccccc1)C(C3)C2.
What is the InChIKey of 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(2-phenylethoxy)-1-adamantyl]ethanol?
The InChIKey is SANVDMFBVQWMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O2/c31-24-8-4-7-23-26-17-32-18-33(26)25(28(23)24)13-27(34)30-14-20-11-21(15-30)29(22(12-20)16-30)35-10-9-19-5-2-1-3-6-19/h1-8,17-18,20-22,25,27,29,34H,9-16H2.
What are the key properties of 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(2-phenylethoxy)-1-adamantyl]ethanol?
2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(2-phenylethoxy)-1-adamantyl]ethanol has a molecular weight of 472.60 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(2-phenylethoxy)-1-adamantyl]ethanol is sourced from PubChem (CID 134195213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).