3-[3-oxo-7-[(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C23H24N4O4 — CID 167729162

About 3-[3-oxo-7-[(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167729162) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-[3-oxo-7-[(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-7-[(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167729162
• Molecular Formula: C23H24N4O4
• Molecular Weight: 420.47 g/mol
• Exact Mass: 420.18
• IUPAC Name: 3-[3-oxo-7-[(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(CNc4ccc5c(c4)OCCNC5)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C23H24N4O4/c28-21-7-6-19(22(29)26-21)27-13-18-14(2-1-3-17(18)23(27)30)12-25-16-5-4-15-11-24-8-9-31-20(15)10-16/h1-5,10,19,24-25H,6-9,11-13H2,(H,26,28,29)
• InChIKey: KQACEBFQYQIBSA-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.47
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	3
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-7-[(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-7-[(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167729162) is 3-[3-oxo-7-[(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-7-[(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-7-[(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CNc4ccc5c(c4)OCCNC5)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-7-[(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is KQACEBFQYQIBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c28-21-7-6-19(22(29)26-21)27-13-18-14(2-1-3-17(18)23(27)30)12-25-16-5-4-15-11-24-8-9-31-20(15)10-16/h1-5,10,19,24-25H,6-9,11-13H2,(H,26,28,29).

What are the key properties of 3-[3-oxo-7-[(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-7-[(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 420.47 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-7-[(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167729162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).