2-[(4-ethylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one

C17H22FNO2 — CID 118186653

IUPAC2-[(4-ethylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
SMILESCCC1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C17H22FNO2/c1-2-11-3-5-12(6-4-11)9-19-10-13-7-8-14(20)16(18)15(13)17(19)21/h7-8,11-12,20H,2-6,9-10H2,1H3
InChIKeyHDWZKRQYYYMYLC-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.70
Rot. Bonds3

About 2-[(4-ethylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one

2-[(4-ethylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one (PubChem CID 118186653) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-[(4-ethylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(4-ethylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
PubChem CID118186653
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name2-[(4-ethylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
SMILESCCC1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C17H22FNO2/c1-2-11-3-5-12(6-4-11)9-19-10-13-7-8-14(20)16(18)15(13)17(19)21/h7-8,11-12,20H,2-6,9-10H2,1H3
InChIKeyHDWZKRQYYYMYLC-UHFFFAOYSA-N
XLogP3.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(4-ethylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one 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-[(4-ethylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[(4-ethylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one (CID 118186653) is 2-[(4-ethylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[(4-ethylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[(4-ethylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one is CCC1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1.
What is the InChIKey of 2-[(4-ethylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
The InChIKey is HDWZKRQYYYMYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-2-11-3-5-12(6-4-11)9-19-10-13-7-8-14(20)16(18)15(13)17(19)21/h7-8,11-12,20H,2-6,9-10H2,1H3.
What are the key properties of 2-[(4-ethylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
2-[(4-ethylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one has a molecular weight of 291.37 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 118186653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).