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

C24H28FN3O2 — CID 122499137

IUPACN-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]acetamide
SMILESCC(=O)NC1C2CC3C[C@@H]1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C24H28FN3O2/c1-13(29)27-23-15-5-14-6-16(23)10-24(8-14,9-15)21(30)7-19-22-17(3-2-4-18(22)25)20-11-26-12-28(19)20/h2-4,11-12,14-16,19,21,23,30H,5-10H2,1H3,(H,27,29)/t14?,15-,16?,19?,21?,23?,24?/m1/s1
InChIKeyXTJFWIRQSHOJSZ-ZYSNMFODSA-N
MW409.51 g/mol
LogP3.67
Rot. Bonds4

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

N-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]acetamide (PubChem CID 122499137) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]acetamide
PubChem CID122499137
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC NameN-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]acetamide
SMILESCC(=O)NC1C2CC3C[C@@H]1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C24H28FN3O2/c1-13(29)27-23-15-5-14-6-16(23)10-24(8-14,9-15)21(30)7-19-22-17(3-2-4-18(22)25)20-11-26-12-28(19)20/h2-4,11-12,14-16,19,21,23,30H,5-10H2,1H3,(H,27,29)/t14?,15-,16?,19?,21?,23?,24?/m1/s1
InChIKeyXTJFWIRQSHOJSZ-ZYSNMFODSA-N
XLogP3.67
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]acetamide?
The IUPAC name of N-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]acetamide (CID 122499137) is N-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]acetamide.
What is the SMILES notation for N-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]acetamide?
The canonical SMILES for N-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]acetamide is CC(=O)NC1C2CC3C[C@@H]1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2.
What is the InChIKey of N-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]acetamide?
The InChIKey is XTJFWIRQSHOJSZ-ZYSNMFODSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-13(29)27-23-15-5-14-6-16(23)10-24(8-14,9-15)21(30)7-19-22-17(3-2-4-18(22)25)20-11-26-12-28(19)20/h2-4,11-12,14-16,19,21,23,30H,5-10H2,1H3,(H,27,29)/t14?,15-,16?,19?,21?,23?,24?/m1/s1.
What are the key properties of N-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]acetamide?
N-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]acetamide has a molecular weight of 409.51 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]acetamide is sourced from PubChem (CID 122499137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).