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

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Related Compounds

5-hydroxy-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione
CID 10702443
2-[2-(2-Fluorophenyl)ethyl]-3-hydroxy-3-methylisoindol-1-one
CID 3237528
2-(5-Hydroxy-1,3-dihydro-isoindol-2-ylmethyl)-N-(4-phenyl-but-3-enyl)-benzamide
CID 10476003
1,3-Dihydroisoindol-2-yl-(4-hydroxy-3-propan-2-ylphenyl)methanone
CID 11955466
2-[(4-Fluoro-3-methyl-phenyl)methyl]-6,7-dihydroxy-isoindolin-1-one
CID 45268871
Magl-IN-1
CID 138319671
6-[3-(Dimethylamino)propyl]-9-hydroxyindeno[1,2-c]isoquinoline-5,11-dione
CID 24881825
(4-Butylphenyl)-[1-(4-fluoro-3-hydroxybenzoyl)piperidin-4-yl]methanone
CID 155531741
[1-(4-Fluoro-3-hydroxybenzoyl)piperidin-4-yl]-(4-propan-2-ylphenyl)methanone
CID 155549206
(4-Butylphenyl)-[1-(2-fluoro-5-hydroxybenzoyl)piperidin-4-yl]methanone
CID 155560863
[1-(2,4-Difluoro-5-hydroxybenzoyl)piperidin-4-yl]-(4-propan-2-ylphenyl)methanone
CID 162657438
1,3-Dihydro-beta-(3-hydroxyphenyl)-1-oxo-2H-isoindole-2-propanoic acid
CID 2766025

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).