3-[2-(hydroxymethyl)-7-oxo-1,2,3,9-tetrahydropyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione

C16H17N3O5 — CID 174206150

IUPAC3-[2-(hydroxymethyl)-7-oxo-1,2,3,9-tetrahydropyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(ccc4c3NC(CO)CO4)C2=O)C(=O)N1
InChIInChI=1S/C16H17N3O5/c20-6-8-7-24-12-3-1-9-10(14(12)17-8)5-19(16(9)23)11-2-4-13(21)18-15(11)22/h1,3,8,11,17,20H,2,4-7H2,(H,18,21,22)
InChIKeyDIQXNCWCZLJVGD-UHFFFAOYSA-N
MW331.33 g/mol
LogP-0.39
Rot. Bonds2

About 3-[2-(hydroxymethyl)-7-oxo-1,2,3,9-tetrahydropyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione

3-[2-(hydroxymethyl)-7-oxo-1,2,3,9-tetrahydropyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione (PubChem CID 174206150) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)-7-oxo-1,2,3,9-tetrahydropyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)-7-oxo-1,2,3,9-tetrahydropyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione
PubChem CID174206150
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name3-[2-(hydroxymethyl)-7-oxo-1,2,3,9-tetrahydropyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(ccc4c3NC(CO)CO4)C2=O)C(=O)N1
InChIInChI=1S/C16H17N3O5/c20-6-8-7-24-12-3-1-9-10(14(12)17-8)5-19(16(9)23)11-2-4-13(21)18-15(11)22/h1,3,8,11,17,20H,2,4-7H2,(H,18,21,22)
InChIKeyDIQXNCWCZLJVGD-UHFFFAOYSA-N
XLogP-0.39
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(hydroxymethyl)-1-methyl-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione
CID 174205969
(3S)-3-[(2S)-2-(hydroxymethyl)-7-oxo-2,3,4,9-tetrahydropyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione
CID 170927595
(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
3-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167940424
2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]acetic acid
CID 176908233
3-(7-amino-5-deuterio-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 88575829
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
3-(7-cyclopentyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146601936
3-(3-oxo-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-f]quinolin-2-yl)piperidine-2,6-dione
CID 166660984
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-(6-hydroxy-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 172602345
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxyacetamide
CID 155292309

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)-7-oxo-1,2,3,9-tetrahydropyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione?
The IUPAC name of 3-[2-(hydroxymethyl)-7-oxo-1,2,3,9-tetrahydropyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione (CID 174206150) is 3-[2-(hydroxymethyl)-7-oxo-1,2,3,9-tetrahydropyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[2-(hydroxymethyl)-7-oxo-1,2,3,9-tetrahydropyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[2-(hydroxymethyl)-7-oxo-1,2,3,9-tetrahydropyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(ccc4c3NC(CO)CO4)C2=O)C(=O)N1.
What is the InChIKey of 3-[2-(hydroxymethyl)-7-oxo-1,2,3,9-tetrahydropyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione?
The InChIKey is DIQXNCWCZLJVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c20-6-8-7-24-12-3-1-9-10(14(12)17-8)5-19(16(9)23)11-2-4-13(21)18-15(11)22/h1,3,8,11,17,20H,2,4-7H2,(H,18,21,22).
What are the key properties of 3-[2-(hydroxymethyl)-7-oxo-1,2,3,9-tetrahydropyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione?
3-[2-(hydroxymethyl)-7-oxo-1,2,3,9-tetrahydropyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione has a molecular weight of 331.33 g/mol, XLogP of -0.39, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)-7-oxo-1,2,3,9-tetrahydropyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione is sourced from PubChem (CID 174206150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).