2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(oxan-4-yl)ethanone

C17H18N2O2 — CID 124647339

IUPAC2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(oxan-4-yl)ethanone
SMILESO=C(C[C@H]1c2ccccc2-c2cncn21)C1CCOCC1
InChIInChI=1S/C17H18N2O2/c20-17(12-5-7-21-8-6-12)9-15-13-3-1-2-4-14(13)16-10-18-11-19(15)16/h1-4,10-12,15H,5-9H2/t15-/m0/s1
InChIKeyVDMDYMCCBSTMCR-HNNXBMFYSA-N
MW282.34 g/mol
LogP2.84
Rot. Bonds3

About 2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(oxan-4-yl)ethanone

2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(oxan-4-yl)ethanone (PubChem CID 124647339) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(oxan-4-yl)ethanone
PubChem CID124647339
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(oxan-4-yl)ethanone
SMILESO=C(C[C@H]1c2ccccc2-c2cncn21)C1CCOCC1
InChIInChI=1S/C17H18N2O2/c20-17(12-5-7-21-8-6-12)9-15-13-3-1-2-4-14(13)16-10-18-11-19(15)16/h1-4,10-12,15H,5-9H2/t15-/m0/s1
InChIKeyVDMDYMCCBSTMCR-HNNXBMFYSA-N
XLogP2.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-piperidin-4-ylethanone
CID 122628175
1-[1-[2-(N-ethylanilino)acetyl]piperidin-4-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone
CID 135172726
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
5-(oxan-4-yl)-5H-imidazo[5,1-a]isoindole
CID 137374520
1-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone
CID 142381557
4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide
CID 145402347
1-(1-adamantyl)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanone
CID 138962007
(NZ)-N-[1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethylidene]nitrous amide
CID 118857872
tert-butyl 3-[2-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidin-1-yl]-2-oxoethoxy]pyrrolidine-1-carboxylate
CID 135172761
1-(4-hydroxycyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone
CID 118917048
1-cyclohexyl-2-(6-methyl-5H-imidazo[5,1-a]isoindol-5-yl)ethanone
CID 123582838
1-cyclohexyl-2-(9-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone
CID 118931125

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(oxan-4-yl)ethanone?
The IUPAC name of 2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(oxan-4-yl)ethanone (CID 124647339) is 2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(oxan-4-yl)ethanone.
What is the SMILES notation for 2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(oxan-4-yl)ethanone?
The canonical SMILES for 2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(oxan-4-yl)ethanone is O=C(C[C@H]1c2ccccc2-c2cncn21)C1CCOCC1.
What is the InChIKey of 2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(oxan-4-yl)ethanone?
The InChIKey is VDMDYMCCBSTMCR-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2O2/c20-17(12-5-7-21-8-6-12)9-15-13-3-1-2-4-14(13)16-10-18-11-19(15)16/h1-4,10-12,15H,5-9H2/t15-/m0/s1.
What are the key properties of 2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(oxan-4-yl)ethanone?
2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(oxan-4-yl)ethanone has a molecular weight of 282.34 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(oxan-4-yl)ethanone is sourced from PubChem (CID 124647339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).