7-(3-iodoazetidin-1-yl)-2-(2-oxopyrrolidin-3-yl)-3H-isoindol-1-one

C15H16IN3O2 — CID 154690195

IUPAC7-(3-iodoazetidin-1-yl)-2-(2-oxopyrrolidin-3-yl)-3H-isoindol-1-one
SMILESO=C1NCCC1N1Cc2cccc(N3CC(I)C3)c2C1=O
InChIInChI=1S/C15H16IN3O2/c16-10-7-18(8-10)11-3-1-2-9-6-19(15(21)13(9)11)12-4-5-17-14(12)20/h1-3,10,12H,4-8H2,(H,17,20)
InChIKeyQREGVIIGEREPKJ-UHFFFAOYSA-N
MW397.22 g/mol
LogP1.15
Rot. Bonds2

About 7-(3-iodoazetidin-1-yl)-2-(2-oxopyrrolidin-3-yl)-3H-isoindol-1-one

7-(3-iodoazetidin-1-yl)-2-(2-oxopyrrolidin-3-yl)-3H-isoindol-1-one (PubChem CID 154690195) has the molecular formula C15H16IN3O2 and a molecular weight of 397.22 g/mol. Its IUPAC name is 7-(3-iodoazetidin-1-yl)-2-(2-oxopyrrolidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name7-(3-iodoazetidin-1-yl)-2-(2-oxopyrrolidin-3-yl)-3H-isoindol-1-one
PubChem CID154690195
Molecular FormulaC15H16IN3O2
Molecular Weight397.22 g/mol
Exact Mass397.03
IUPAC Name7-(3-iodoazetidin-1-yl)-2-(2-oxopyrrolidin-3-yl)-3H-isoindol-1-one
SMILESO=C1NCCC1N1Cc2cccc(N3CC(I)C3)c2C1=O
InChIInChI=1S/C15H16IN3O2/c16-10-7-18(8-10)11-3-1-2-9-6-19(15(21)13(9)11)12-4-5-17-14(12)20/h1-3,10,12H,4-8H2,(H,17,20)
InChIKeyQREGVIIGEREPKJ-UHFFFAOYSA-N
XLogP1.15
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-methylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155177575
3-(3-oxo-4-phenyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 156502012
3-[4-[[(2S,3R)-2,3-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734754
3-[3-oxo-4-[(3-piperidin-4-yl-2,3-dihydroindol-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728262
3-(3-oxo-4-piperidin-3-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155177569
3-[3-oxo-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714964
3-[4-(4,8-diazabicyclo[5.1.0]octan-8-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719888
3-[4-[[3-(methylamino)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732410
3-[4-[(2-methyl-3,4-dihydro-2H-quinoxalin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736714
3-[4-[[(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741102
2-(2,5-dioxopyrrolidin-3-yl)-3-oxo-1H-isoindole-4-carboxylic acid
CID 167737443
3-[3-oxo-4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728014

Frequently Asked Questions

What is the IUPAC name of 7-(3-iodoazetidin-1-yl)-2-(2-oxopyrrolidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 7-(3-iodoazetidin-1-yl)-2-(2-oxopyrrolidin-3-yl)-3H-isoindol-1-one (CID 154690195) is 7-(3-iodoazetidin-1-yl)-2-(2-oxopyrrolidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 7-(3-iodoazetidin-1-yl)-2-(2-oxopyrrolidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 7-(3-iodoazetidin-1-yl)-2-(2-oxopyrrolidin-3-yl)-3H-isoindol-1-one is O=C1NCCC1N1Cc2cccc(N3CC(I)C3)c2C1=O.
What is the InChIKey of 7-(3-iodoazetidin-1-yl)-2-(2-oxopyrrolidin-3-yl)-3H-isoindol-1-one?
The InChIKey is QREGVIIGEREPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16IN3O2/c16-10-7-18(8-10)11-3-1-2-9-6-19(15(21)13(9)11)12-4-5-17-14(12)20/h1-3,10,12H,4-8H2,(H,17,20).
What are the key properties of 7-(3-iodoazetidin-1-yl)-2-(2-oxopyrrolidin-3-yl)-3H-isoindol-1-one?
7-(3-iodoazetidin-1-yl)-2-(2-oxopyrrolidin-3-yl)-3H-isoindol-1-one has a molecular weight of 397.22 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-iodoazetidin-1-yl)-2-(2-oxopyrrolidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 154690195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).