2-[1-(4-butan-2-ylcyclohexyl)propan-2-yl]-5-fluoro-6-hydroxy-3H-isoindol-1-one

C21H30FNO2 — CID 123390658

IUPAC2-[1-(4-butan-2-ylcyclohexyl)propan-2-yl]-5-fluoro-6-hydroxy-3H-isoindol-1-one
SMILESCCC(C)C1CCC(CC(C)N2Cc3cc(F)c(O)cc3C2=O)CC1
InChIInChI=1S/C21H30FNO2/c1-4-13(2)16-7-5-15(6-8-16)9-14(3)23-12-17-10-19(22)20(24)11-18(17)21(23)25/h10-11,13-16,24H,4-9,12H2,1-3H3
InChIKeyFEOITRSMFISKFQ-UHFFFAOYSA-N
MW347.47 g/mol
LogP5.12
Rot. Bonds5

About 2-[1-(4-butan-2-ylcyclohexyl)propan-2-yl]-5-fluoro-6-hydroxy-3H-isoindol-1-one

2-[1-(4-butan-2-ylcyclohexyl)propan-2-yl]-5-fluoro-6-hydroxy-3H-isoindol-1-one (PubChem CID 123390658) has the molecular formula C21H30FNO2 and a molecular weight of 347.47 g/mol. Its IUPAC name is 2-[1-(4-butan-2-ylcyclohexyl)propan-2-yl]-5-fluoro-6-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(4-butan-2-ylcyclohexyl)propan-2-yl]-5-fluoro-6-hydroxy-3H-isoindol-1-one
PubChem CID123390658
Molecular FormulaC21H30FNO2
Molecular Weight347.47 g/mol
Exact Mass347.23
IUPAC Name2-[1-(4-butan-2-ylcyclohexyl)propan-2-yl]-5-fluoro-6-hydroxy-3H-isoindol-1-one
SMILESCCC(C)C1CCC(CC(C)N2Cc3cc(F)c(O)cc3C2=O)CC1
InChIInChI=1S/C21H30FNO2/c1-4-13(2)16-7-5-15(6-8-16)9-14(3)23-12-17-10-19(22)20(24)11-18(17)21(23)25/h10-11,13-16,24H,4-9,12H2,1-3H3
InChIKeyFEOITRSMFISKFQ-UHFFFAOYSA-N
XLogP5.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.47
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[1-(4-butan-2-ylcyclohexyl)propan-2-yl]-5-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-[1-(4-butan-2-ylcyclohexyl)propan-2-yl]-5-fluoro-6-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[1-(4-butan-2-ylcyclohexyl)propan-2-yl]-5-fluoro-6-hydroxy-3H-isoindol-1-one (CID 123390658) is 2-[1-(4-butan-2-ylcyclohexyl)propan-2-yl]-5-fluoro-6-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(4-butan-2-ylcyclohexyl)propan-2-yl]-5-fluoro-6-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(4-butan-2-ylcyclohexyl)propan-2-yl]-5-fluoro-6-hydroxy-3H-isoindol-1-one is CCC(C)C1CCC(CC(C)N2Cc3cc(F)c(O)cc3C2=O)CC1.
What is the InChIKey of 2-[1-(4-butan-2-ylcyclohexyl)propan-2-yl]-5-fluoro-6-hydroxy-3H-isoindol-1-one?
The InChIKey is FEOITRSMFISKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FNO2/c1-4-13(2)16-7-5-15(6-8-16)9-14(3)23-12-17-10-19(22)20(24)11-18(17)21(23)25/h10-11,13-16,24H,4-9,12H2,1-3H3.
What are the key properties of 2-[1-(4-butan-2-ylcyclohexyl)propan-2-yl]-5-fluoro-6-hydroxy-3H-isoindol-1-one?
2-[1-(4-butan-2-ylcyclohexyl)propan-2-yl]-5-fluoro-6-hydroxy-3H-isoindol-1-one has a molecular weight of 347.47 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-butan-2-ylcyclohexyl)propan-2-yl]-5-fluoro-6-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 123390658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).