1-(3-ethylspiro[bicyclo[3.3.1]nonane-6,2'-oxirane]-3-yl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol

C24H29FN2O2 — CID 122499269

IUPAC1-(3-ethylspiro[bicyclo[3.3.1]nonane-6,2'-oxirane]-3-yl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol
SMILESCCC1(C(O)CC2c3c(F)cccc3-c3cncn32)CC2CCC3(CO3)C(C2)C1
InChIInChI=1S/C24H29FN2O2/c1-2-23(10-15-6-7-24(13-29-24)16(8-15)11-23)21(28)9-19-22-17(4-3-5-18(22)25)20-12-26-14-27(19)20/h3-5,12,14-16,19,21,28H,2,6-11,13H2,1H3
InChIKeyLZBZAAWPLAYREX-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.72
Rot. Bonds4

About 1-(3-ethylspiro[bicyclo[3.3.1]nonane-6,2'-oxirane]-3-yl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol

1-(3-ethylspiro[bicyclo[3.3.1]nonane-6,2'-oxirane]-3-yl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol (PubChem CID 122499269) has the molecular formula C24H29FN2O2 and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-(3-ethylspiro[bicyclo[3.3.1]nonane-6,2'-oxirane]-3-yl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol.

Molecular Properties

Compound Name1-(3-ethylspiro[bicyclo[3.3.1]nonane-6,2'-oxirane]-3-yl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol
PubChem CID122499269
Molecular FormulaC24H29FN2O2
Molecular Weight396.51 g/mol
Exact Mass396.22
IUPAC Name1-(3-ethylspiro[bicyclo[3.3.1]nonane-6,2'-oxirane]-3-yl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol
SMILESCCC1(C(O)CC2c3c(F)cccc3-c3cncn32)CC2CCC3(CO3)C(C2)C1
InChIInChI=1S/C24H29FN2O2/c1-2-23(10-15-6-7-24(13-29-24)16(8-15)11-23)21(28)9-19-22-17(4-3-5-18(22)25)20-12-26-14-27(19)20/h3-5,12,14-16,19,21,28H,2,6-11,13H2,1H3
InChIKeyLZBZAAWPLAYREX-UHFFFAOYSA-N
XLogP4.72
TPSA50.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-(3-ethylspiro[bicyclo[3.3.1]nonane-6,2'-oxirane]-3-yl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylspiro[bicyclo[3.3.1]nonane-6,2'-oxirane]-3-yl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol?
The IUPAC name of 1-(3-ethylspiro[bicyclo[3.3.1]nonane-6,2'-oxirane]-3-yl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol (CID 122499269) is 1-(3-ethylspiro[bicyclo[3.3.1]nonane-6,2'-oxirane]-3-yl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol.
What is the SMILES notation for 1-(3-ethylspiro[bicyclo[3.3.1]nonane-6,2'-oxirane]-3-yl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol?
The canonical SMILES for 1-(3-ethylspiro[bicyclo[3.3.1]nonane-6,2'-oxirane]-3-yl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol is CCC1(C(O)CC2c3c(F)cccc3-c3cncn32)CC2CCC3(CO3)C(C2)C1.
What is the InChIKey of 1-(3-ethylspiro[bicyclo[3.3.1]nonane-6,2'-oxirane]-3-yl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol?
The InChIKey is LZBZAAWPLAYREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O2/c1-2-23(10-15-6-7-24(13-29-24)16(8-15)11-23)21(28)9-19-22-17(4-3-5-18(22)25)20-12-26-14-27(19)20/h3-5,12,14-16,19,21,28H,2,6-11,13H2,1H3.
What are the key properties of 1-(3-ethylspiro[bicyclo[3.3.1]nonane-6,2'-oxirane]-3-yl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol?
1-(3-ethylspiro[bicyclo[3.3.1]nonane-6,2'-oxirane]-3-yl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol has a molecular weight of 396.51 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylspiro[bicyclo[3.3.1]nonane-6,2'-oxirane]-3-yl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol is sourced from PubChem (CID 122499269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).