2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(3-methyl-3-bicyclo[3.3.1]nonanyl)ethanone

C22H25FN2O — CID 122499403

IUPAC2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(3-methyl-3-bicyclo[3.3.1]nonanyl)ethanone
SMILESCC1(C(=O)CC2c3c(F)cccc3-c3cncn32)CC2CCCC(C2)C1
InChIInChI=1S/C22H25FN2O/c1-22(10-14-4-2-5-15(8-14)11-22)20(26)9-18-21-16(6-3-7-17(21)23)19-12-24-13-25(18)19/h3,6-7,12-15,18H,2,4-5,8-11H2,1H3
InChIKeyKCUBZXWXIHVZQJ-UHFFFAOYSA-N
MW352.45 g/mol
LogP5.16
Rot. Bonds3

About 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(3-methyl-3-bicyclo[3.3.1]nonanyl)ethanone

2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(3-methyl-3-bicyclo[3.3.1]nonanyl)ethanone (PubChem CID 122499403) has the molecular formula C22H25FN2O and a molecular weight of 352.45 g/mol. Its IUPAC name is 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(3-methyl-3-bicyclo[3.3.1]nonanyl)ethanone.

Molecular Properties

Compound Name2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(3-methyl-3-bicyclo[3.3.1]nonanyl)ethanone
PubChem CID122499403
Molecular FormulaC22H25FN2O
Molecular Weight352.45 g/mol
Exact Mass352.20
IUPAC Name2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(3-methyl-3-bicyclo[3.3.1]nonanyl)ethanone
SMILESCC1(C(=O)CC2c3c(F)cccc3-c3cncn32)CC2CCCC(C2)C1
InChIInChI=1S/C22H25FN2O/c1-22(10-14-4-2-5-15(8-14)11-22)20(26)9-18-21-16(6-3-7-17(21)23)19-12-24-13-25(18)19/h3,6-7,12-15,18H,2,4-5,8-11H2,1H3
InChIKeyKCUBZXWXIHVZQJ-UHFFFAOYSA-N
XLogP5.16
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.45
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-(3-methyl-3-bicyclo[3.3.1]nonanyl)ethanone?
The IUPAC name of 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(3-methyl-3-bicyclo[3.3.1]nonanyl)ethanone (CID 122499403) is 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(3-methyl-3-bicyclo[3.3.1]nonanyl)ethanone.
What is the SMILES notation for 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(3-methyl-3-bicyclo[3.3.1]nonanyl)ethanone?
The canonical SMILES for 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(3-methyl-3-bicyclo[3.3.1]nonanyl)ethanone is CC1(C(=O)CC2c3c(F)cccc3-c3cncn32)CC2CCCC(C2)C1.
What is the InChIKey of 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(3-methyl-3-bicyclo[3.3.1]nonanyl)ethanone?
The InChIKey is KCUBZXWXIHVZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O/c1-22(10-14-4-2-5-15(8-14)11-22)20(26)9-18-21-16(6-3-7-17(21)23)19-12-24-13-25(18)19/h3,6-7,12-15,18H,2,4-5,8-11H2,1H3.
What are the key properties of 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(3-methyl-3-bicyclo[3.3.1]nonanyl)ethanone?
2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(3-methyl-3-bicyclo[3.3.1]nonanyl)ethanone has a molecular weight of 352.45 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(3-methyl-3-bicyclo[3.3.1]nonanyl)ethanone is sourced from PubChem (CID 122499403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).