(1S)-1-[6-fluoro-2-(hydroxymethyl)-1-benzofuran-5-yl]-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol

C21H17FN2O3 — CID 134339297

IUPAC(1S)-1-[6-fluoro-2-(hydroxymethyl)-1-benzofuran-5-yl]-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
SMILESOCc1cc2cc([C@@H](O)C[C@@H]3c4ccccc4-c4cncn43)c(F)cc2o1
InChIInChI=1S/C21H17FN2O3/c22-17-7-21-12(5-13(10-25)27-21)6-16(17)20(26)8-18-14-3-1-2-4-15(14)19-9-23-11-24(18)19/h1-7,9,11,18,20,25-26H,8,10H2/t18-,20+/m1/s1
InChIKeyONLJXBIMZBPAMR-QUCCMNQESA-N
MW364.38 g/mol
LogP3.95
Rot. Bonds4

About (1S)-1-[6-fluoro-2-(hydroxymethyl)-1-benzofuran-5-yl]-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol

(1S)-1-[6-fluoro-2-(hydroxymethyl)-1-benzofuran-5-yl]-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol (PubChem CID 134339297) has the molecular formula C21H17FN2O3 and a molecular weight of 364.38 g/mol. Its IUPAC name is (1S)-1-[6-fluoro-2-(hydroxymethyl)-1-benzofuran-5-yl]-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[6-fluoro-2-(hydroxymethyl)-1-benzofuran-5-yl]-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
PubChem CID134339297
Molecular FormulaC21H17FN2O3
Molecular Weight364.38 g/mol
Exact Mass364.12
IUPAC Name(1S)-1-[6-fluoro-2-(hydroxymethyl)-1-benzofuran-5-yl]-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
SMILESOCc1cc2cc([C@@H](O)C[C@@H]3c4ccccc4-c4cncn43)c(F)cc2o1
InChIInChI=1S/C21H17FN2O3/c22-17-7-21-12(5-13(10-25)27-21)6-16(17)20(26)8-18-14-3-1-2-4-15(14)19-9-23-11-24(18)19/h1-7,9,11,18,20,25-26H,8,10H2/t18-,20+/m1/s1
InChIKeyONLJXBIMZBPAMR-QUCCMNQESA-N
XLogP3.95
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S)-1-[6-fluoro-2-(hydroxymethyl)-1-benzofuran-5-yl]-2-[(5R)-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 (1S)-1-[6-fluoro-2-(hydroxymethyl)-1-benzofuran-5-yl]-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol?
The IUPAC name of (1S)-1-[6-fluoro-2-(hydroxymethyl)-1-benzofuran-5-yl]-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol (CID 134339297) is (1S)-1-[6-fluoro-2-(hydroxymethyl)-1-benzofuran-5-yl]-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol.
What is the SMILES notation for (1S)-1-[6-fluoro-2-(hydroxymethyl)-1-benzofuran-5-yl]-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol?
The canonical SMILES for (1S)-1-[6-fluoro-2-(hydroxymethyl)-1-benzofuran-5-yl]-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol is OCc1cc2cc([C@@H](O)C[C@@H]3c4ccccc4-c4cncn43)c(F)cc2o1.
What is the InChIKey of (1S)-1-[6-fluoro-2-(hydroxymethyl)-1-benzofuran-5-yl]-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol?
The InChIKey is ONLJXBIMZBPAMR-QUCCMNQESA-N. The full InChI is InChI=1S/C21H17FN2O3/c22-17-7-21-12(5-13(10-25)27-21)6-16(17)20(26)8-18-14-3-1-2-4-15(14)19-9-23-11-24(18)19/h1-7,9,11,18,20,25-26H,8,10H2/t18-,20+/m1/s1.
What are the key properties of (1S)-1-[6-fluoro-2-(hydroxymethyl)-1-benzofuran-5-yl]-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol?
(1S)-1-[6-fluoro-2-(hydroxymethyl)-1-benzofuran-5-yl]-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol has a molecular weight of 364.38 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-fluoro-2-(hydroxymethyl)-1-benzofuran-5-yl]-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol is sourced from PubChem (CID 134339297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).