3-(8-oxo-2,3,4,6-tetrahydropyrrolo[3,4-g][1,4]benzoxazin-7-yl)piperidine-2,6-dione

C15H15N3O4 — CID 156805959

IUPAC3-(8-oxo-2,3,4,6-tetrahydropyrrolo[3,4-g][1,4]benzoxazin-7-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc4c(cc3C2=O)OCCN4)C(=O)N1
InChIInChI=1S/C15H15N3O4/c19-13-2-1-11(14(20)17-13)18-7-8-5-10-12(22-4-3-16-10)6-9(8)15(18)21/h5-6,11,16H,1-4,7H2,(H,17,19,20)
InChIKeyZQGTTYRJMIBTNR-UHFFFAOYSA-N
MW301.30 g/mol
LogP0.25
Rot. Bonds1

About 3-(8-oxo-2,3,4,6-tetrahydropyrrolo[3,4-g][1,4]benzoxazin-7-yl)piperidine-2,6-dione

3-(8-oxo-2,3,4,6-tetrahydropyrrolo[3,4-g][1,4]benzoxazin-7-yl)piperidine-2,6-dione (PubChem CID 156805959) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is 3-(8-oxo-2,3,4,6-tetrahydropyrrolo[3,4-g][1,4]benzoxazin-7-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(8-oxo-2,3,4,6-tetrahydropyrrolo[3,4-g][1,4]benzoxazin-7-yl)piperidine-2,6-dione
PubChem CID156805959
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name3-(8-oxo-2,3,4,6-tetrahydropyrrolo[3,4-g][1,4]benzoxazin-7-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc4c(cc3C2=O)OCCN4)C(=O)N1
InChIInChI=1S/C15H15N3O4/c19-13-2-1-11(14(20)17-13)18-7-8-5-10-12(22-4-3-16-10)6-9(8)15(18)21/h5-6,11,16H,1-4,7H2,(H,17,19,20)
InChIKeyZQGTTYRJMIBTNR-UHFFFAOYSA-N
XLogP0.25
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(6-oxospiro[4,8-dihydro-3H-pyrrolo[3,4-g][1,4]benzoxazine-2,3'-azetidine]-7-yl)piperidine-2,6-dione
CID 170927648
3-(7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl)piperidine-2,6-dione
CID 169202856
(3S)-3-(3-oxo-5,6,7,8-tetrahydro-1H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione
CID 164919945
(3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione
CID 170927559
(3S)-3-[(3R)-3-methoxy-8-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione
CID 170927590
3-[5-(dimethylamino)-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155296849
(3S)-3-(6-oxospiro[4,8-dihydro-3H-pyrano[3,2-f]isoindole-2,3'-azetidine]-7-yl)piperidine-2,6-dione
CID 170927699
2-(2,6-dioxopiperidin-3-yl)-1-oxo-3,5,6,7-tetrahydrocyclopenta[f]isoindole-6-carbaldehyde
CID 164920140
3-[6-[amino(dideuterio)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156629005
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
(3S)-3-(13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),7,11,16-tetraen-14-yl)piperidine-2,6-dione
CID 170727084
3-(5-methyl-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl)piperidine-2,6-dione
CID 170728983

Frequently Asked Questions

What is the IUPAC name of 3-(8-oxo-2,3,4,6-tetrahydropyrrolo[3,4-g][1,4]benzoxazin-7-yl)piperidine-2,6-dione?
The IUPAC name of 3-(8-oxo-2,3,4,6-tetrahydropyrrolo[3,4-g][1,4]benzoxazin-7-yl)piperidine-2,6-dione (CID 156805959) is 3-(8-oxo-2,3,4,6-tetrahydropyrrolo[3,4-g][1,4]benzoxazin-7-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(8-oxo-2,3,4,6-tetrahydropyrrolo[3,4-g][1,4]benzoxazin-7-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(8-oxo-2,3,4,6-tetrahydropyrrolo[3,4-g][1,4]benzoxazin-7-yl)piperidine-2,6-dione is O=C1CCC(N2Cc3cc4c(cc3C2=O)OCCN4)C(=O)N1.
What is the InChIKey of 3-(8-oxo-2,3,4,6-tetrahydropyrrolo[3,4-g][1,4]benzoxazin-7-yl)piperidine-2,6-dione?
The InChIKey is ZQGTTYRJMIBTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c19-13-2-1-11(14(20)17-13)18-7-8-5-10-12(22-4-3-16-10)6-9(8)15(18)21/h5-6,11,16H,1-4,7H2,(H,17,19,20).
What are the key properties of 3-(8-oxo-2,3,4,6-tetrahydropyrrolo[3,4-g][1,4]benzoxazin-7-yl)piperidine-2,6-dione?
3-(8-oxo-2,3,4,6-tetrahydropyrrolo[3,4-g][1,4]benzoxazin-7-yl)piperidine-2,6-dione has a molecular weight of 301.30 g/mol, XLogP of 0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-oxo-2,3,4,6-tetrahydropyrrolo[3,4-g][1,4]benzoxazin-7-yl)piperidine-2,6-dione is sourced from PubChem (CID 156805959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).