1-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol

C20H25FN2O3 — CID 123317494

IUPAC1-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol
SMILESOC(CC1C2C(F)=CC=CC2c2cncn21)C1CCC2(CC1)OCCO2
InChIInChI=1S/C20H25FN2O3/c21-15-3-1-2-14-17-11-22-12-23(17)16(19(14)15)10-18(24)13-4-6-20(7-5-13)25-8-9-26-20/h1-3,11-14,16,18-19,24H,4-10H2
InChIKeyHPAFCJHMQNVURP-UHFFFAOYSA-N
MW360.43 g/mol
LogP3.25
Rot. Bonds3

About 1-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol

1-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol (PubChem CID 123317494) has the molecular formula C20H25FN2O3 and a molecular weight of 360.43 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol
PubChem CID123317494
Molecular FormulaC20H25FN2O3
Molecular Weight360.43 g/mol
Exact Mass360.18
IUPAC Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol
SMILESOC(CC1C2C(F)=CC=CC2c2cncn21)C1CCC2(CC1)OCCO2
InChIInChI=1S/C20H25FN2O3/c21-15-3-1-2-14-17-11-22-12-23(17)16(19(14)15)10-18(24)13-4-6-20(7-5-13)25-8-9-26-20/h1-3,11-14,16,18-19,24H,4-10H2
InChIKeyHPAFCJHMQNVURP-UHFFFAOYSA-N
XLogP3.25
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol?
The IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol (CID 123317494) is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol?
The canonical SMILES for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol is OC(CC1C2C(F)=CC=CC2c2cncn21)C1CCC2(CC1)OCCO2.
What is the InChIKey of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol?
The InChIKey is HPAFCJHMQNVURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O3/c21-15-3-1-2-14-17-11-22-12-23(17)16(19(14)15)10-18(24)13-4-6-20(7-5-13)25-8-9-26-20/h1-3,11-14,16,18-19,24H,4-10H2.
What are the key properties of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol?
1-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol has a molecular weight of 360.43 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol is sourced from PubChem (CID 123317494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).