3-(5H-imidazo[5,1-a]isoindol-5-yl)oxepan-4-ol

C16H18N2O2 — CID 129282438

IUPAC3-(5H-imidazo[5,1-a]isoindol-5-yl)oxepan-4-ol
SMILESOC1CCCOCC1C1c2ccccc2-c2cncn21
InChIInChI=1S/C16H18N2O2/c19-15-6-3-7-20-9-13(15)16-12-5-2-1-4-11(12)14-8-17-10-18(14)16/h1-2,4-5,8,10,13,15-16,19H,3,6-7,9H2
InChIKeyLFCMCYZLLVPKTA-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.24
Rot. Bonds1

About 3-(5H-imidazo[5,1-a]isoindol-5-yl)oxepan-4-ol

3-(5H-imidazo[5,1-a]isoindol-5-yl)oxepan-4-ol (PubChem CID 129282438) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-(5H-imidazo[5,1-a]isoindol-5-yl)oxepan-4-ol.

Molecular Properties

Compound Name3-(5H-imidazo[5,1-a]isoindol-5-yl)oxepan-4-ol
PubChem CID129282438
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-(5H-imidazo[5,1-a]isoindol-5-yl)oxepan-4-ol
SMILESOC1CCCOCC1C1c2ccccc2-c2cncn21
InChIInChI=1S/C16H18N2O2/c19-15-6-3-7-20-9-13(15)16-12-5-2-1-4-11(12)14-8-17-10-18(14)16/h1-2,4-5,8,10,13,15-16,19H,3,6-7,9H2
InChIKeyLFCMCYZLLVPKTA-UHFFFAOYSA-N
XLogP2.24
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5H-imidazo[5,1-a]isoindol-5-yl)oxepan-4-ol?
The IUPAC name of 3-(5H-imidazo[5,1-a]isoindol-5-yl)oxepan-4-ol (CID 129282438) is 3-(5H-imidazo[5,1-a]isoindol-5-yl)oxepan-4-ol.
What is the SMILES notation for 3-(5H-imidazo[5,1-a]isoindol-5-yl)oxepan-4-ol?
The canonical SMILES for 3-(5H-imidazo[5,1-a]isoindol-5-yl)oxepan-4-ol is OC1CCCOCC1C1c2ccccc2-c2cncn21.
What is the InChIKey of 3-(5H-imidazo[5,1-a]isoindol-5-yl)oxepan-4-ol?
The InChIKey is LFCMCYZLLVPKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c19-15-6-3-7-20-9-13(15)16-12-5-2-1-4-11(12)14-8-17-10-18(14)16/h1-2,4-5,8,10,13,15-16,19H,3,6-7,9H2.
What are the key properties of 3-(5H-imidazo[5,1-a]isoindol-5-yl)oxepan-4-ol?
3-(5H-imidazo[5,1-a]isoindol-5-yl)oxepan-4-ol has a molecular weight of 270.33 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5H-imidazo[5,1-a]isoindol-5-yl)oxepan-4-ol is sourced from PubChem (CID 129282438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).