4-[7-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

C20H18F3NO3 — CID 158317734

IUPAC4-[7-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESO=C1CCC(N2Cc3c(cc(F)cc3C3=CCC(F)(F)CC3)C2=O)C(=O)C1
InChIInChI=1S/C20H18F3NO3/c21-12-7-14(11-3-5-20(22,23)6-4-11)16-10-24(19(27)15(16)8-12)17-2-1-13(25)9-18(17)26/h3,7-8,17H,1-2,4-6,9-10H2
InChIKeyGOLXBOZCCRVEPU-UHFFFAOYSA-N
MW377.36 g/mol
LogP3.67
Rot. Bonds2

About 4-[7-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[7-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 158317734) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is 4-[7-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[7-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
PubChem CID158317734
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Name4-[7-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESO=C1CCC(N2Cc3c(cc(F)cc3C3=CCC(F)(F)CC3)C2=O)C(=O)C1
InChIInChI=1S/C20H18F3NO3/c21-12-7-14(11-3-5-20(22,23)6-4-11)16-10-24(19(27)15(16)8-12)17-2-1-13(25)9-18(17)26/h3,7-8,17H,1-2,4-6,9-10H2
InChIKeyGOLXBOZCCRVEPU-UHFFFAOYSA-N
XLogP3.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-fluoro-7-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167273533
3-(7-cyclopentyl-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146547459
(3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 178078015
4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione
CID 158282568
4-[7-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 174075162
4-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388922
3-[5-fluoro-7-(4-methylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162766845
4-[7-[[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388884
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
3-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841543
3-[7-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841630
(4S)-4-(6-oxo-3-propan-2-yl-4H-thieno[3,4-c]pyrrol-5-yl)cycloheptane-1,3-dione
CID 147877970

Frequently Asked Questions

What is the IUPAC name of 4-[7-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The IUPAC name of 4-[7-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 158317734) is 4-[7-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[7-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The canonical SMILES for 4-[7-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is O=C1CCC(N2Cc3c(cc(F)cc3C3=CCC(F)(F)CC3)C2=O)C(=O)C1.
What is the InChIKey of 4-[7-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The InChIKey is GOLXBOZCCRVEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3/c21-12-7-14(11-3-5-20(22,23)6-4-11)16-10-24(19(27)15(16)8-12)17-2-1-13(25)9-18(17)26/h3,7-8,17H,1-2,4-6,9-10H2.
What are the key properties of 4-[7-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
4-[7-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 377.36 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4,4-difluorocyclohexen-1-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 158317734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).