2-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol

C15H16FNO3 — CID 91212842

IUPAC2-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESCOc1ccc(-n2c(O)c3c(c2O)CCCC3)cc1F
InChIInChI=1S/C15H16FNO3/c1-20-13-7-6-9(8-12(13)16)17-14(18)10-4-2-3-5-11(10)15(17)19/h6-8,18-19H,2-5H2,1H3
InChIKeyYRWOAFDSDQQROM-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.91
Rot. Bonds2

About 2-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol

2-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 91212842) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID91212842
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Name2-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESCOc1ccc(-n2c(O)c3c(c2O)CCCC3)cc1F
InChIInChI=1S/C15H16FNO3/c1-20-13-7-6-9(8-12(13)16)17-14(18)10-4-2-3-5-11(10)15(17)19/h6-8,18-19H,2-5H2,1H3
InChIKeyYRWOAFDSDQQROM-UHFFFAOYSA-N
XLogP2.91
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol 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 2-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 91212842) is 2-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol is COc1ccc(-n2c(O)c3c(c2O)CCCC3)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is YRWOAFDSDQQROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3/c1-20-13-7-6-9(8-12(13)16)17-14(18)10-4-2-3-5-11(10)15(17)19/h6-8,18-19H,2-5H2,1H3.
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 277.30 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 91212842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).