5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)acetyl]adamantan-2-one

C22H21FN2O2 — CID 122499392

IUPAC5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)acetyl]adamantan-2-one
SMILESO=C1C2CC3CC1CC(C(=O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C22H21FN2O2/c23-16-3-1-2-15-18-10-24-11-25(18)17(20(15)16)6-19(26)22-7-12-4-13(8-22)21(27)14(5-12)9-22/h1-3,10-14,17H,4-9H2
InChIKeyRNCIRTQLDLGHIE-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.95
Rot. Bonds3

About 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)acetyl]adamantan-2-one

5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)acetyl]adamantan-2-one (PubChem CID 122499392) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)acetyl]adamantan-2-one.

Molecular Properties

Compound Name5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)acetyl]adamantan-2-one
PubChem CID122499392
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC Name5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)acetyl]adamantan-2-one
SMILESO=C1C2CC3CC1CC(C(=O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C22H21FN2O2/c23-16-3-1-2-15-18-10-24-11-25(18)17(20(15)16)6-19(26)22-7-12-4-13(8-22)21(27)14(5-12)9-22/h1-3,10-14,17H,4-9H2
InChIKeyRNCIRTQLDLGHIE-UHFFFAOYSA-N
XLogP3.95
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)acetyl]adamantan-2-one?
The IUPAC name of 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)acetyl]adamantan-2-one (CID 122499392) is 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)acetyl]adamantan-2-one.
What is the SMILES notation for 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)acetyl]adamantan-2-one?
The canonical SMILES for 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)acetyl]adamantan-2-one is O=C1C2CC3CC1CC(C(=O)CC1c4c(F)cccc4-c4cncn41)(C3)C2.
What is the InChIKey of 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)acetyl]adamantan-2-one?
The InChIKey is RNCIRTQLDLGHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2/c23-16-3-1-2-15-18-10-24-11-25(18)17(20(15)16)6-19(26)22-7-12-4-13(8-22)21(27)14(5-12)9-22/h1-3,10-14,17H,4-9H2.
What are the key properties of 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)acetyl]adamantan-2-one?
5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)acetyl]adamantan-2-one has a molecular weight of 364.42 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)acetyl]adamantan-2-one is sourced from PubChem (CID 122499392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).