3-[6-[[4-(4-fluorophenoxy)triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H18FN5O4 — CID 172562445

IUPAC3-[6-[[4-(4-fluorophenoxy)triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(Cn4cc(Oc5ccc(F)cc5)nn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C22H18FN5O4/c23-15-2-4-16(5-3-15)32-20-12-27(26-25-20)10-13-1-6-17-14(9-13)11-28(22(17)31)18-7-8-19(29)24-21(18)30/h1-6,9,12,18H,7-8,10-11H2,(H,24,29,30)
InChIKeyFXFZQPWMOLGCMG-UHFFFAOYSA-N
MW435.42 g/mol
LogP2.02
Rot. Bonds5

About 3-[6-[[4-(4-fluorophenoxy)triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[4-(4-fluorophenoxy)triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 172562445) has the molecular formula C22H18FN5O4 and a molecular weight of 435.42 g/mol. Its IUPAC name is 3-[6-[[4-(4-fluorophenoxy)triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[4-(4-fluorophenoxy)triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID172562445
Molecular FormulaC22H18FN5O4
Molecular Weight435.42 g/mol
Exact Mass435.13
IUPAC Name3-[6-[[4-(4-fluorophenoxy)triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(Cn4cc(Oc5ccc(F)cc5)nn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C22H18FN5O4/c23-15-2-4-16(5-3-15)32-20-12-27(26-25-20)10-13-1-6-17-14(9-13)11-28(22(17)31)18-7-8-19(29)24-21(18)30/h1-6,9,12,18H,7-8,10-11H2,(H,24,29,30)
InChIKeyFXFZQPWMOLGCMG-UHFFFAOYSA-N
XLogP2.02
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[[4-[(4-chlorophenyl)-difluoromethyl]triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172562441
3-[3-oxo-6-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726598
3-[6-[(3-amino-4,4-difluoro-3-methylpyrrolidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717047
3-[6-(3,7-diazatricyclo[3.3.2.01,5]decan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735016
3-[6-[[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716932
3-[6-[[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731318
3-[6-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741414
3-[6-[[4-(methylamino)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734657
3-[6-[[(1S,5R)-6-amino-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716957
(3R)-3-[6-[2-[3-(4-fluorophenyl)azetidin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166468961
3-[6-[amino(dideuterio)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156629005
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl trifluoromethanesulfonate
CID 168872676

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-(4-fluorophenoxy)triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[4-(4-fluorophenoxy)triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 172562445) is 3-[6-[[4-(4-fluorophenoxy)triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[4-(4-fluorophenoxy)triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[4-(4-fluorophenoxy)triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(Cn4cc(Oc5ccc(F)cc5)nn4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[[4-(4-fluorophenoxy)triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is FXFZQPWMOLGCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O4/c23-15-2-4-16(5-3-15)32-20-12-27(26-25-20)10-13-1-6-17-14(9-13)11-28(22(17)31)18-7-8-19(29)24-21(18)30/h1-6,9,12,18H,7-8,10-11H2,(H,24,29,30).
What are the key properties of 3-[6-[[4-(4-fluorophenoxy)triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[4-(4-fluorophenoxy)triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 435.42 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-(4-fluorophenoxy)triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 172562445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).