5-[2-(aminomethyl)piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

C19H21FN4O4 — CID 171158232

IUPAC5-[2-(aminomethyl)piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
SMILESNCC1CCCCN1c1cc2c(cc1F)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C19H21FN4O4/c20-13-7-11-12(8-15(13)23-6-2-1-3-10(23)9-21)19(28)24(18(11)27)14-4-5-16(25)22-17(14)26/h7-8,10,14H,1-6,9,21H2,(H,22,25,26)
InChIKeyMKCRCPRRJQVOJN-UHFFFAOYSA-N
MW388.40 g/mol
LogP0.54
Rot. Bonds3

About 5-[2-(aminomethyl)piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

5-[2-(aminomethyl)piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 171158232) has the molecular formula C19H21FN4O4 and a molecular weight of 388.40 g/mol. Its IUPAC name is 5-[2-(aminomethyl)piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-(aminomethyl)piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
PubChem CID171158232
Molecular FormulaC19H21FN4O4
Molecular Weight388.40 g/mol
Exact Mass388.15
IUPAC Name5-[2-(aminomethyl)piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
SMILESNCC1CCCCN1c1cc2c(cc1F)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C19H21FN4O4/c20-13-7-11-12(8-15(13)23-6-2-1-3-10(23)9-21)19(28)24(18(11)27)14-4-5-16(25)22-17(14)26/h7-8,10,14H,1-6,9,21H2,(H,22,25,26)
InChIKeyMKCRCPRRJQVOJN-UHFFFAOYSA-N
XLogP0.54
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-(aminomethyl)piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione with MolForge

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[(2S)-2-methylpiperazin-1-yl]isoindole-1,3-dione
CID 171158274
1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-4-carboxylic acid
CID 166545874
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(4-propan-2-ylpiperazin-1-yl)isoindole-1,3-dione
CID 163269333
N-(2-aminoethyl)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-3-carboxamide
CID 171158263
2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]acetamide
CID 175947990
2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]oxyacetaldehyde
CID 171481270
5-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 168871458
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(2-oxo-7-azaspiro[3.5]nonan-7-yl)isoindole-1,3-dione
CID 169258057
5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 155219589
2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]acetic acid
CID 171158226
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]isoindole-1,3-dione
CID 175661175
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[3-(methylaminomethyl)piperidin-1-yl]isoindole-1,3-dione
CID 171158257

Frequently Asked Questions

What is the IUPAC name of 5-[2-(aminomethyl)piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
The IUPAC name of 5-[2-(aminomethyl)piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 171158232) is 5-[2-(aminomethyl)piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.
What is the SMILES notation for 5-[2-(aminomethyl)piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
The canonical SMILES for 5-[2-(aminomethyl)piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is NCC1CCCCN1c1cc2c(cc1F)C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 5-[2-(aminomethyl)piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
The InChIKey is MKCRCPRRJQVOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O4/c20-13-7-11-12(8-15(13)23-6-2-1-3-10(23)9-21)19(28)24(18(11)27)14-4-5-16(25)22-17(14)26/h7-8,10,14H,1-6,9,21H2,(H,22,25,26).
What are the key properties of 5-[2-(aminomethyl)piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
5-[2-(aminomethyl)piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 388.40 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(aminomethyl)piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 171158232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).