2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)ethanone

C18H20N2O — CID 169436950

IUPAC2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)ethanone
SMILES[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(C(=O)CC2c3ccccc3-c3cncn32)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C18H20N2O/c21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h4-5,8-9,11-13,16H,1-3,6-7,10H2/i1D2,2D2,3D2,6D2,7D2,13D
InChIKeyHSQQWDUUFGXQKN-FAZAAWHOSA-N
MW291.44 g/mol
LogP3.99
Rot. Bonds3

About 2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)ethanone

2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)ethanone (PubChem CID 169436950) has the molecular formula C18H20N2O and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)ethanone.

Molecular Properties

Compound Name2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)ethanone
PubChem CID169436950
Molecular FormulaC18H20N2O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)ethanone
SMILES[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(C(=O)CC2c3ccccc3-c3cncn32)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C18H20N2O/c21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h4-5,8-9,11-13,16H,1-3,6-7,10H2/i1D2,2D2,3D2,6D2,7D2,13D
InChIKeyHSQQWDUUFGXQKN-FAZAAWHOSA-N
XLogP3.99
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)ethanone?
The IUPAC name of 2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)ethanone (CID 169436950) is 2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)ethanone.
What is the SMILES notation for 2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)ethanone?
The canonical SMILES for 2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)ethanone is [2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(C(=O)CC2c3ccccc3-c3cncn32)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)ethanone?
The InChIKey is HSQQWDUUFGXQKN-FAZAAWHOSA-N. The full InChI is InChI=1S/C18H20N2O/c21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h4-5,8-9,11-13,16H,1-3,6-7,10H2/i1D2,2D2,3D2,6D2,7D2,13D.
What are the key properties of 2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)ethanone?
2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)ethanone has a molecular weight of 291.44 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)ethanone is sourced from PubChem (CID 169436950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).