3-[3-oxo-6-[1-[[5-oxo-4-(1,3-thiazol-5-yl)-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C31H31N5O5S — CID 167009871

About 3-[3-oxo-6-[1-[[5-oxo-4-(1,3-thiazol-5-yl)-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[1-[[5-oxo-4-(1,3-thiazol-5-yl)-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167009871) has the molecular formula C31H31N5O5S and a molecular weight of 585.69 g/mol. Its IUPAC name is 3-[3-oxo-6-[1-[[5-oxo-4-(1,3-thiazol-5-yl)-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[1-[[5-oxo-4-(1,3-thiazol-5-yl)-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167009871
• Molecular Formula: C31H31N5O5S
• Molecular Weight: 585.69 g/mol
• Exact Mass: 585.20
• IUPAC Name: 3-[3-oxo-6-[1-[[5-oxo-4-(1,3-thiazol-5-yl)-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc6c(c5)C(=O)N(c5cncs5)CCO6)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C31H31N5O5S/c37-27-6-4-25(29(38)33-27)36-17-22-14-21(2-3-23(22)30(36)39)20-7-9-34(10-8-20)16-19-1-5-26-24(13-19)31(40)35(11-12-41-26)28-15-32-18-42-28/h1-3,5,13-15,18,20,25H,4,6-12,16-17H2,(H,33,37,38)
• InChIKey: NUYWAFACASPOIW-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 112.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.69
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[1-[[5-oxo-4-(1,3-thiazol-5-yl)-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-6-[1-[[5-oxo-4-(1,3-thiazol-5-yl)-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167009871) is 3-[3-oxo-6-[1-[[5-oxo-4-(1,3-thiazol-5-yl)-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-6-[1-[[5-oxo-4-(1,3-thiazol-5-yl)-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-6-[1-[[5-oxo-4-(1,3-thiazol-5-yl)-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc6c(c5)C(=O)N(c5cncs5)CCO6)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-6-[1-[[5-oxo-4-(1,3-thiazol-5-yl)-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is NUYWAFACASPOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O5S/c37-27-6-4-25(29(38)33-27)36-17-22-14-21(2-3-23(22)30(36)39)20-7-9-34(10-8-20)16-19-1-5-26-24(13-19)31(40)35(11-12-41-26)28-15-32-18-42-28/h1-3,5,13-15,18,20,25H,4,6-12,16-17H2,(H,33,37,38).

What are the key properties of 3-[3-oxo-6-[1-[[5-oxo-4-(1,3-thiazol-5-yl)-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-6-[1-[[5-oxo-4-(1,3-thiazol-5-yl)-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 585.69 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[1-[[5-oxo-4-(1,3-thiazol-5-yl)-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167009871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).