4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylpiperidine-2,6-dione

C15H17NO4 — CID 79317475

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylpiperidine-2,6-dione
SMILESCC1C(=O)NC(=O)CC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H17NO4/c1-9-11(8-14(17)16-15(9)18)10-3-4-12-13(7-10)20-6-2-5-19-12/h3-4,7,9,11H,2,5-6,8H2,1H3,(H,16,17,18)
InChIKeyZWMRFIZQHIBXIC-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.61
Rot. Bonds1

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylpiperidine-2,6-dione

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylpiperidine-2,6-dione (PubChem CID 79317475) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylpiperidine-2,6-dione.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylpiperidine-2,6-dione
PubChem CID79317475
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylpiperidine-2,6-dione
SMILESCC1C(=O)NC(=O)CC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H17NO4/c1-9-11(8-14(17)16-15(9)18)10-3-4-12-13(7-10)20-6-2-5-19-12/h3-4,7,9,11H,2,5-6,8H2,1H3,(H,16,17,18)
InChIKeyZWMRFIZQHIBXIC-UHFFFAOYSA-N
XLogP1.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylpiperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylpiperidine-2,6-dione?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylpiperidine-2,6-dione (CID 79317475) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylpiperidine-2,6-dione.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylpiperidine-2,6-dione?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylpiperidine-2,6-dione is CC1C(=O)NC(=O)CC1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylpiperidine-2,6-dione?
The InChIKey is ZWMRFIZQHIBXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-9-11(8-14(17)16-15(9)18)10-3-4-12-13(7-10)20-6-2-5-19-12/h3-4,7,9,11H,2,5-6,8H2,1H3,(H,16,17,18).
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylpiperidine-2,6-dione?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylpiperidine-2,6-dione has a molecular weight of 275.30 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylpiperidine-2,6-dione is sourced from PubChem (CID 79317475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).