3-(4-fluoro-3-oxo-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-f]isoquinolin-2-yl)piperidine-2,6-dione

C16H16FN3O3 — CID 164920128

IUPAC3-(4-fluoro-3-oxo-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-f]isoquinolin-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c4c(cc(F)c3C2=O)CNCC4)C(=O)N1
InChIInChI=1S/C16H16FN3O3/c17-11-5-8-6-18-4-3-9(8)10-7-20(16(23)14(10)11)12-1-2-13(21)19-15(12)22/h5,12,18H,1-4,6-7H2,(H,19,21,22)
InChIKeyWSTFDSRCUXLWKT-UHFFFAOYSA-N
MW317.32 g/mol
LogP0.23
Rot. Bonds1

About 3-(4-fluoro-3-oxo-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-f]isoquinolin-2-yl)piperidine-2,6-dione

3-(4-fluoro-3-oxo-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-f]isoquinolin-2-yl)piperidine-2,6-dione (PubChem CID 164920128) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is 3-(4-fluoro-3-oxo-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-f]isoquinolin-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(4-fluoro-3-oxo-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-f]isoquinolin-2-yl)piperidine-2,6-dione
PubChem CID164920128
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name3-(4-fluoro-3-oxo-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-f]isoquinolin-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c4c(cc(F)c3C2=O)CNCC4)C(=O)N1
InChIInChI=1S/C16H16FN3O3/c17-11-5-8-6-18-4-3-9(8)10-7-20(16(23)14(10)11)12-1-2-13(21)19-15(12)22/h5,12,18H,1-4,6-7H2,(H,19,21,22)
InChIKeyWSTFDSRCUXLWKT-UHFFFAOYSA-N
XLogP0.23
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-fluoro-3-oxo-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-f]isoquinolin-2-yl)piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-(10-fluoro-1-oxo-3,5,6,7,8,9-hexahydropyrrolo[3,4-h][2]benzazepin-2-yl)piperidine-2,6-dione
CID 164920052
3-(4-fluoro-7-iodo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 134348219
2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindole-5-carboxylic acid
CID 167342551
(3S)-3-(3-oxo-5,6,7,8-tetrahydro-1H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione
CID 164919945
4-amino-2-(2,6-dioxopiperidin-3-yl)-6,7,8,9-tetrahydropyrrolo[3,4-f]isoquinoline-1,3-dione
CID 171588129
3-(4-fluoro-7-methylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342570
3-(4-amino-1-oxo-5,6,7,8-tetrahydro-3H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione
CID 164920093
3-(6-bromo-7-fluoro-4-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 171641221
3-(5-fluoro-7-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167273533
3-[6-(1-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperidin-4-yl)-4,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841716
3-[5-(dimethylamino)-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155296849
3-[4-fluoro-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206397

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-oxo-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-f]isoquinolin-2-yl)piperidine-2,6-dione?
The IUPAC name of 3-(4-fluoro-3-oxo-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-f]isoquinolin-2-yl)piperidine-2,6-dione (CID 164920128) is 3-(4-fluoro-3-oxo-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-f]isoquinolin-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(4-fluoro-3-oxo-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-f]isoquinolin-2-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(4-fluoro-3-oxo-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-f]isoquinolin-2-yl)piperidine-2,6-dione is O=C1CCC(N2Cc3c4c(cc(F)c3C2=O)CNCC4)C(=O)N1.
What is the InChIKey of 3-(4-fluoro-3-oxo-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-f]isoquinolin-2-yl)piperidine-2,6-dione?
The InChIKey is WSTFDSRCUXLWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3/c17-11-5-8-6-18-4-3-9(8)10-7-20(16(23)14(10)11)12-1-2-13(21)19-15(12)22/h5,12,18H,1-4,6-7H2,(H,19,21,22).
What are the key properties of 3-(4-fluoro-3-oxo-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-f]isoquinolin-2-yl)piperidine-2,6-dione?
3-(4-fluoro-3-oxo-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-f]isoquinolin-2-yl)piperidine-2,6-dione has a molecular weight of 317.32 g/mol, XLogP of 0.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-oxo-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-f]isoquinolin-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 164920128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).