3-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C19H21FN4O3 — CID 176841543

IUPAC3-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(cc(F)cc3N3CC4CCC(C3)N4)C2=O)C(=O)N1
InChIInChI=1S/C19H21FN4O3/c20-10-5-13-14(16(6-10)23-7-11-1-2-12(8-23)21-11)9-24(19(13)27)15-3-4-17(25)22-18(15)26/h5-6,11-12,15,21H,1-4,7-9H2,(H,22,25,26)
InChIKeyVPPMNMIUSRKXFW-UHFFFAOYSA-N
MW372.40 g/mol
LogP0.53
Rot. Bonds2

About 3-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 176841543) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is 3-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID176841543
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Name3-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(cc(F)cc3N3CC4CCC(C3)N4)C2=O)C(=O)N1
InChIInChI=1S/C19H21FN4O3/c20-10-5-13-14(16(6-10)23-7-11-1-2-12(8-23)21-11)9-24(19(13)27)15-3-4-17(25)22-18(15)26/h5-6,11-12,15,21H,1-4,7-9H2,(H,22,25,26)
InChIKeyVPPMNMIUSRKXFW-UHFFFAOYSA-N
XLogP0.53
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-[5-fluoro-7-(4-methylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162766845
3-(5-fluoro-7-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167273533
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
(3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 178078015
3-(7-cyclopentyl-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146547459
3-[7-[4-(1-adamantylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310281
3-[5-fluoro-3-oxo-7-[4-(pyridine-4-carbonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311120
3-[5-fluoro-3-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311366
3-[7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310940
3-[7-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311669
3-[5-fluoro-7-[4-[(2-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309679
3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]benzamide
CID 169311524

Frequently Asked Questions

What is the IUPAC name of 3-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 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) is 3-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(cc(F)cc3N3CC4CCC(C3)N4)C2=O)C(=O)N1.
What is the InChIKey of 3-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VPPMNMIUSRKXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3/c20-10-5-13-14(16(6-10)23-7-11-1-2-12(8-23)21-11)9-24(19(13)27)15-3-4-17(25)22-18(15)26/h5-6,11-12,15,21H,1-4,7-9H2,(H,22,25,26).
What are the key properties of 3-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 372.40 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176841543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).