2-(3-fluoro-1-adamantyl)isoindole-1,3-dione

C18H18FNO2 — CID 71586018

IUPAC2-(3-fluoro-1-adamantyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C18H18FNO2/c19-17-6-11-5-12(7-17)9-18(8-11,10-17)20-15(21)13-3-1-2-4-14(13)16(20)22/h1-4,11-12H,5-10H2
InChIKeyZHMKJOHSBWJKRE-UHFFFAOYSA-N
MW299.34 g/mol
LogP3.34
Rot. Bonds1

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

2-(3-fluoro-1-adamantyl)isoindole-1,3-dione (PubChem CID 71586018) has the molecular formula C18H18FNO2 and a molecular weight of 299.34 g/mol. Its IUPAC name is 2-(3-fluoro-1-adamantyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-fluoro-1-adamantyl)isoindole-1,3-dione
PubChem CID71586018
Molecular FormulaC18H18FNO2
Molecular Weight299.34 g/mol
Exact Mass299.13
IUPAC Name2-(3-fluoro-1-adamantyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C18H18FNO2/c19-17-6-11-5-12(7-17)9-18(8-11,10-17)20-15(21)13-3-1-2-4-14(13)16(20)22/h1-4,11-12H,5-10H2
InChIKeyZHMKJOHSBWJKRE-UHFFFAOYSA-N
XLogP3.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 53.34
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-[(5R,7R)-3-(1-methylcyclopropyl)-1-adamantyl]isoindole-1,3-dione
CID 98055762
2-(3-fluoro-5,7-dimethyl-1-adamantyl)isoindole-1,3-dione
CID 129270305
2-(3-quinolin-4-yl-1-adamantyl)isoindole-1,3-dione
CID 164887820
2-[3-(3-methoxy-4-pyridinyl)-1-adamantyl]isoindole-1,3-dione
CID 164887818
2-[2-[(5S,7S)-3-bromo-1-adamantyl]ethyl]isoindole-1,3-dione
CID 98613652
N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)-3-fluoroadamantane-1-carboxamide
CID 58949687
2-[3-(1,3-dioxoisoindol-2-yl)-1,3,5,5-tetramethylcyclohexyl]isoindole-1,3-dione
CID 70464685
2-(3-methylazetidin-3-yl)isoindole-1,3-dione
CID 131014758
(1,3-dioxoisoindol-2-yl) 3,3-difluorocyclobutane-1-carboxylate;ethane
CID 177047488
cis-(1R,2S)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylic acid
CID 95989830
(1S,2S,6S,7S)-4-(1,3-dioxoisoindol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18389799
N-(1-adamantyl)-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide
CID 168519033

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-1-adamantyl)isoindole-1,3-dione?
The IUPAC name of 2-(3-fluoro-1-adamantyl)isoindole-1,3-dione (CID 71586018) is 2-(3-fluoro-1-adamantyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-fluoro-1-adamantyl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-fluoro-1-adamantyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C12CC3CC(CC(F)(C3)C1)C2.
What is the InChIKey of 2-(3-fluoro-1-adamantyl)isoindole-1,3-dione?
The InChIKey is ZHMKJOHSBWJKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO2/c19-17-6-11-5-12(7-17)9-18(8-11,10-17)20-15(21)13-3-1-2-4-14(13)16(20)22/h1-4,11-12H,5-10H2.
What are the key properties of 2-(3-fluoro-1-adamantyl)isoindole-1,3-dione?
2-(3-fluoro-1-adamantyl)isoindole-1,3-dione has a molecular weight of 299.34 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-1-adamantyl)isoindole-1,3-dione is sourced from PubChem (CID 71586018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).