3-[3-oxo-5-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione

C27H30N4O4 — CID 167715193

About 3-[3-oxo-5-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-5-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167715193) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 3-[3-oxo-5-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-5-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167715193
• Molecular Formula: C27H30N4O4
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.23
• IUPAC Name: 3-[3-oxo-5-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3ccc(CN4Cc5ccccc5OC5(CCNCC5)C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H30N4O4/c32-24-8-7-22(25(33)29-24)31-16-19-6-5-18(13-21(19)26(31)34)14-30-15-20-3-1-2-4-23(20)35-27(17-30)9-11-28-12-10-27/h1-6,13,22,28H,7-12,14-17H2,(H,29,32,33)
• InChIKey: GWJBLEYRZSYLPU-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	1.96
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-[3-oxo-5-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-5-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167715193) is 3-[3-oxo-5-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-5-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-5-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CN4Cc5ccccc5OC5(CCNCC5)C4)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-5-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is GWJBLEYRZSYLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c32-24-8-7-22(25(33)29-24)31-16-19-6-5-18(13-21(19)26(31)34)14-30-15-20-3-1-2-4-23(20)35-27(17-30)9-11-28-12-10-27/h1-6,13,22,28H,7-12,14-17H2,(H,29,32,33).

What are the key properties of 3-[3-oxo-5-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-5-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 474.56 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-5-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167715193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).