4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione

C18H20FNO3 — CID 158282568

IUPAC4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione
SMILESCC(C)(C)c1cc2c(cc1F)C(=O)N(C1CCC(=O)CC1=O)C2
InChIInChI=1S/C18H20FNO3/c1-18(2,3)13-6-10-9-20(17(23)12(10)8-14(13)19)15-5-4-11(21)7-16(15)22/h6,8,15H,4-5,7,9H2,1-3H3
InChIKeyORWUJFUTDLXYJZ-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.77
Rot. Bonds1

About 4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione

4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione (PubChem CID 158282568) has the molecular formula C18H20FNO3 and a molecular weight of 317.36 g/mol. Its IUPAC name is 4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione
PubChem CID158282568
Molecular FormulaC18H20FNO3
Molecular Weight317.36 g/mol
Exact Mass317.14
IUPAC Name4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione
SMILESCC(C)(C)c1cc2c(cc1F)C(=O)N(C1CCC(=O)CC1=O)C2
InChIInChI=1S/C18H20FNO3/c1-18(2,3)13-6-10-9-20(17(23)12(10)8-14(13)19)15-5-4-11(21)7-16(15)22/h6,8,15H,4-5,7,9H2,1-3H3
InChIKeyORWUJFUTDLXYJZ-UHFFFAOYSA-N
XLogP2.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione with MolForge

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Related Compounds

(4S)-4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-6-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;(4S)-4-(6-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(5-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;4-(7-tert-butyl-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione;methane
CID 158282563
5-tert-butyl-6-fluoro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
CID 157204603
4-[3-oxo-6-(3-oxo-4-phenylbutyl)-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58079373
2-(2,4-dioxocyclohexyl)-N-[(1R)-1-(2-fluorophenyl)propyl]-1-oxo-3H-isoindole-5-carboxamide
CID 158268472
4-[6-[4-(3,4-dimethoxyphenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 157163925
2-(2,4-dioxocyclohexyl)-N-[(1S)-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]ethyl]-1-oxo-3H-isoindole-5-carboxamide
CID 157081595
4-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 159383067
(3R)-3-[6-(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841487
3-(6-ethyl-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-methylpropane
CID 170639310
3-[5-(dimethylamino)-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155296849
3-[6-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841417
4-[7-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 158317734

Frequently Asked Questions

What is the IUPAC name of 4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione?
The IUPAC name of 4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione (CID 158282568) is 4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione?
The canonical SMILES for 4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione is CC(C)(C)c1cc2c(cc1F)C(=O)N(C1CCC(=O)CC1=O)C2.
What is the InChIKey of 4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione?
The InChIKey is ORWUJFUTDLXYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3/c1-18(2,3)13-6-10-9-20(17(23)12(10)8-14(13)19)15-5-4-11(21)7-16(15)22/h6,8,15H,4-5,7,9H2,1-3H3.
What are the key properties of 4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione?
4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione has a molecular weight of 317.36 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 158282568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).