2-(3-fluoro-5,7-dimethyl-1-adamantyl)isoindole-1,3-dione

C20H22FNO2 — CID 129270305

IUPAC2-(3-fluoro-5,7-dimethyl-1-adamantyl)isoindole-1,3-dione
SMILESCC12CC3(C)CC(F)(C1)CC(N1C(=O)c4ccccc4C1=O)(C2)C3
InChIInChI=1S/C20H22FNO2/c1-17-7-18(2)9-19(21,8-17)12-20(10-17,11-18)22-15(23)13-5-3-4-6-14(13)16(22)24/h3-6H,7-12H2,1-2H3
InChIKeyLXCCMPGYCTVGJM-UHFFFAOYSA-N
MW327.40 g/mol
LogP4.12
Rot. Bonds1

About 2-(3-fluoro-5,7-dimethyl-1-adamantyl)isoindole-1,3-dione

2-(3-fluoro-5,7-dimethyl-1-adamantyl)isoindole-1,3-dione (PubChem CID 129270305) has the molecular formula C20H22FNO2 and a molecular weight of 327.40 g/mol. Its IUPAC name is 2-(3-fluoro-5,7-dimethyl-1-adamantyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-fluoro-5,7-dimethyl-1-adamantyl)isoindole-1,3-dione
PubChem CID129270305
Molecular FormulaC20H22FNO2
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Name2-(3-fluoro-5,7-dimethyl-1-adamantyl)isoindole-1,3-dione
SMILESCC12CC3(C)CC(F)(C1)CC(N1C(=O)c4ccccc4C1=O)(C2)C3
InChIInChI=1S/C20H22FNO2/c1-17-7-18(2)9-19(21,8-17)12-20(10-17,11-18)22-15(23)13-5-3-4-6-14(13)16(22)24/h3-6H,7-12H2,1-2H3
InChIKeyLXCCMPGYCTVGJM-UHFFFAOYSA-N
XLogP4.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluoro-1-adamantyl)isoindole-1,3-dione
CID 71586018
2-[3-(1,3-dioxoisoindol-2-yl)-1,3,5,5-tetramethylcyclohexyl]isoindole-1,3-dione
CID 70464685
3-methylidene-2-(4-methylpiperidin-4-yl)isoindol-1-one
CID 114697546
2-(3-methylazetidin-3-yl)isoindole-1,3-dione
CID 131014758
methyl 1-(1,3-dioxoisoindol-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
CID 15168083
2-[(5R,7R)-3-(1-methylcyclopropyl)-1-adamantyl]isoindole-1,3-dione
CID 98055762
2-methylisoindole-1,3-dione;piperidine
CID 153376535
ethane;2-(3-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 163267686
2-(2-hydroxypropan-2-yl)isoindole-1,3-dione
CID 10035842
2-tert-butylisoindole-1,3-dione;3-tert-butyl-3-methyloxetane
CID 159277874
(2S)-2-(1,3-dioxoisoindol-2-yl)spiro[2.2]pentane-2-carboxylic acid
CID 175815475
1,1,2,2-tetramethyl-2'-phenylspiro[cyclopropane-3,3'-isoindole]-1'-one
CID 144897023

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5,7-dimethyl-1-adamantyl)isoindole-1,3-dione?
The IUPAC name of 2-(3-fluoro-5,7-dimethyl-1-adamantyl)isoindole-1,3-dione (CID 129270305) is 2-(3-fluoro-5,7-dimethyl-1-adamantyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-fluoro-5,7-dimethyl-1-adamantyl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-fluoro-5,7-dimethyl-1-adamantyl)isoindole-1,3-dione is CC12CC3(C)CC(F)(C1)CC(N1C(=O)c4ccccc4C1=O)(C2)C3.
What is the InChIKey of 2-(3-fluoro-5,7-dimethyl-1-adamantyl)isoindole-1,3-dione?
The InChIKey is LXCCMPGYCTVGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO2/c1-17-7-18(2)9-19(21,8-17)12-20(10-17,11-18)22-15(23)13-5-3-4-6-14(13)16(22)24/h3-6H,7-12H2,1-2H3.
What are the key properties of 2-(3-fluoro-5,7-dimethyl-1-adamantyl)isoindole-1,3-dione?
2-(3-fluoro-5,7-dimethyl-1-adamantyl)isoindole-1,3-dione has a molecular weight of 327.40 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5,7-dimethyl-1-adamantyl)isoindole-1,3-dione is sourced from PubChem (CID 129270305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).