8-[(3R)-2,6-dioxopiperidin-3-yl]-2,3,4,5-tetrahydropyrrolo[3,4-h][1,4]benzoxazepine-7,9-dione

C16H15N3O5 — CID 164920224

IUPAC8-[(3R)-2,6-dioxopiperidin-3-yl]-2,3,4,5-tetrahydropyrrolo[3,4-h][1,4]benzoxazepine-7,9-dione
SMILESO=C1CC[C@@H](N2C(=O)c3cc4c(cc3C2=O)OCCNC4)C(=O)N1
InChIInChI=1S/C16H15N3O5/c20-13-2-1-11(14(21)18-13)19-15(22)9-5-8-7-17-3-4-24-12(8)6-10(9)16(19)23/h5-6,11,17H,1-4,7H2,(H,18,20,21)/t11-/m1/s1
InChIKeyLDFXWSDEAXIUGB-LLVKDONJSA-N
MW329.31 g/mol
LogP-0.43
Rot. Bonds1

About 8-[(3R)-2,6-dioxopiperidin-3-yl]-2,3,4,5-tetrahydropyrrolo[3,4-h][1,4]benzoxazepine-7,9-dione

8-[(3R)-2,6-dioxopiperidin-3-yl]-2,3,4,5-tetrahydropyrrolo[3,4-h][1,4]benzoxazepine-7,9-dione (PubChem CID 164920224) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is 8-[(3R)-2,6-dioxopiperidin-3-yl]-2,3,4,5-tetrahydropyrrolo[3,4-h][1,4]benzoxazepine-7,9-dione.

Molecular Properties

Compound Name8-[(3R)-2,6-dioxopiperidin-3-yl]-2,3,4,5-tetrahydropyrrolo[3,4-h][1,4]benzoxazepine-7,9-dione
PubChem CID164920224
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name8-[(3R)-2,6-dioxopiperidin-3-yl]-2,3,4,5-tetrahydropyrrolo[3,4-h][1,4]benzoxazepine-7,9-dione
SMILESO=C1CC[C@@H](N2C(=O)c3cc4c(cc3C2=O)OCCNC4)C(=O)N1
InChIInChI=1S/C16H15N3O5/c20-13-2-1-11(14(21)18-13)19-15(22)9-5-8-7-17-3-4-24-12(8)6-10(9)16(19)23/h5-6,11,17H,1-4,7H2,(H,18,20,21)/t11-/m1/s1
InChIKeyLDFXWSDEAXIUGB-LLVKDONJSA-N
XLogP-0.43
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-6-methyl-6,7-dihydro-5H-cyclopenta[f]isoindole-1,3-dione
CID 170402784
7-(2,6-dioxopiperidin-3-yl)-3a,4,10,10a-tetrahydroisoindolo[5,6-f]isoindole-1,3,6,8-tetrone
CID 172549870
5-(2,6-dioxopiperidin-3-yl)-2,5,11-triazatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene-4,6-dione
CID 171588270
4-amino-2-(2,6-dioxopiperidin-3-yl)-6,7,8,9-tetrahydropyrrolo[3,4-f]isoquinoline-1,3-dione
CID 171588129
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
5-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167725552
3-[3-oxo-7-[(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729162
3-(8-oxo-2,3,4,6-tetrahydropyrrolo[3,4-g][1,4]benzoxazin-7-yl)piperidine-2,6-dione
CID 156805959
7-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-g]phthalazine-6,8-dione
CID 171588178
2-(2,6-dioxopiperidin-3-yl)-5-[[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167723501

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-2,6-dioxopiperidin-3-yl]-2,3,4,5-tetrahydropyrrolo[3,4-h][1,4]benzoxazepine-7,9-dione?
The IUPAC name of 8-[(3R)-2,6-dioxopiperidin-3-yl]-2,3,4,5-tetrahydropyrrolo[3,4-h][1,4]benzoxazepine-7,9-dione (CID 164920224) is 8-[(3R)-2,6-dioxopiperidin-3-yl]-2,3,4,5-tetrahydropyrrolo[3,4-h][1,4]benzoxazepine-7,9-dione.
What is the SMILES notation for 8-[(3R)-2,6-dioxopiperidin-3-yl]-2,3,4,5-tetrahydropyrrolo[3,4-h][1,4]benzoxazepine-7,9-dione?
The canonical SMILES for 8-[(3R)-2,6-dioxopiperidin-3-yl]-2,3,4,5-tetrahydropyrrolo[3,4-h][1,4]benzoxazepine-7,9-dione is O=C1CC[C@@H](N2C(=O)c3cc4c(cc3C2=O)OCCNC4)C(=O)N1.
What is the InChIKey of 8-[(3R)-2,6-dioxopiperidin-3-yl]-2,3,4,5-tetrahydropyrrolo[3,4-h][1,4]benzoxazepine-7,9-dione?
The InChIKey is LDFXWSDEAXIUGB-LLVKDONJSA-N. The full InChI is InChI=1S/C16H15N3O5/c20-13-2-1-11(14(21)18-13)19-15(22)9-5-8-7-17-3-4-24-12(8)6-10(9)16(19)23/h5-6,11,17H,1-4,7H2,(H,18,20,21)/t11-/m1/s1.
What are the key properties of 8-[(3R)-2,6-dioxopiperidin-3-yl]-2,3,4,5-tetrahydropyrrolo[3,4-h][1,4]benzoxazepine-7,9-dione?
8-[(3R)-2,6-dioxopiperidin-3-yl]-2,3,4,5-tetrahydropyrrolo[3,4-h][1,4]benzoxazepine-7,9-dione has a molecular weight of 329.31 g/mol, XLogP of -0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R)-2,6-dioxopiperidin-3-yl]-2,3,4,5-tetrahydropyrrolo[3,4-h][1,4]benzoxazepine-7,9-dione is sourced from PubChem (CID 164920224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).