2-[3-[(2R)-2-(4-methylpiperazine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]isoindole-1,3-dione

C25H26N4O5 — CID 51952111

About 2-[3-[(2R)-2-(4-methylpiperazine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]isoindole-1,3-dione

2-[3-[(2R)-2-(4-methylpiperazine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]isoindole-1,3-dione (PubChem CID 51952111) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-[3-[(2R)-2-(4-methylpiperazine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[(2R)-2-(4-methylpiperazine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]isoindole-1,3-dione
• PubChem CID: 51952111
• Molecular Formula: C25H26N4O5
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.19
• IUPAC Name: 2-[3-[(2R)-2-(4-methylpiperazine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]isoindole-1,3-dione
• SMILES: CN1CCN(C(=O)[C@H]2CN(C(=O)CCN3C(=O)c4ccccc4C3=O)c3ccccc3O2)CC1
• InChI: InChI=1S/C25H26N4O5/c1-26-12-14-27(15-13-26)25(33)21-16-29(19-8-4-5-9-20(19)34-21)22(30)10-11-28-23(31)17-6-2-3-7-18(17)24(28)32/h2-9,21H,10-16H2,1H3/t21-/m1/s1
• InChIKey: HJPNZMBBWIYYPL-OAQYLSRUSA-N
• XLogP: 1.24
• TPSA: 90.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	0
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 2-[3-[(2R)-2-(4-methylpiperazine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-[(2R)-2-(4-methylpiperazine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]isoindole-1,3-dione (CID 51952111) is 2-[3-[(2R)-2-(4-methylpiperazine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[3-[(2R)-2-(4-methylpiperazine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]isoindole-1,3-dione?

The canonical SMILES for 2-[3-[(2R)-2-(4-methylpiperazine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]isoindole-1,3-dione is CN1CCN(C(=O)[C@H]2CN(C(=O)CCN3C(=O)c4ccccc4C3=O)c3ccccc3O2)CC1.

What is the InChIKey of 2-[3-[(2R)-2-(4-methylpiperazine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]isoindole-1,3-dione?

The InChIKey is HJPNZMBBWIYYPL-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-26-12-14-27(15-13-26)25(33)21-16-29(19-8-4-5-9-20(19)34-21)22(30)10-11-28-23(31)17-6-2-3-7-18(17)24(28)32/h2-9,21H,10-16H2,1H3/t21-/m1/s1.

What are the key properties of 2-[3-[(2R)-2-(4-methylpiperazine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]isoindole-1,3-dione?

2-[3-[(2R)-2-(4-methylpiperazine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 462.51 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2R)-2-(4-methylpiperazine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 51952111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).