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

C17H19N3O5 — CID 174205969

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

3-[2-(hydroxymethyl)-1-methyl-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione (PubChem CID 174205969) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)-1-methyl-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[2-(hydroxymethyl)-1-methyl-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione
• PubChem CID: 174205969
• Molecular Formula: C17H19N3O5
• Molecular Weight: 345.36 g/mol
• Exact Mass: 345.13
• IUPAC Name: 3-[2-(hydroxymethyl)-1-methyl-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione
• SMILES: CN1c2c(ccc3c2CN(C2CCC(=O)NC2=O)C3=O)OCC1CO
• InChI: InChI=1S/C17H19N3O5/c1-19-9(7-21)8-25-13-4-2-10-11(15(13)19)6-20(17(10)24)12-3-5-14(22)18-16(12)23/h2,4,9,12,21H,3,5-8H2,1H3,(H,18,22,23)
• InChIKey: VPIIYXFVDTUUGV-UHFFFAOYSA-N
• XLogP: -0.36
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.36
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)-1-methyl-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione?

The IUPAC name of 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) is 3-[2-(hydroxymethyl)-1-methyl-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[2-(hydroxymethyl)-1-methyl-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[2-(hydroxymethyl)-1-methyl-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione is CN1c2c(ccc3c2CN(C2CCC(=O)NC2=O)C3=O)OCC1CO.

What is the InChIKey of 3-[2-(hydroxymethyl)-1-methyl-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione?

The InChIKey is VPIIYXFVDTUUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-19-9(7-21)8-25-13-4-2-10-11(15(13)19)6-20(17(10)24)12-3-5-14(22)18-16(12)23/h2,4,9,12,21H,3,5-8H2,1H3,(H,18,22,23).

What are the key properties of 3-[2-(hydroxymethyl)-1-methyl-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione?

3-[2-(hydroxymethyl)-1-methyl-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione has a molecular weight of 345.36 g/mol, XLogP of -0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(hydroxymethyl)-1-methyl-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione is sourced from PubChem (CID 174205969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).