1-[6-[[4-(3-fluoro-4-iodo-2-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione

C22H22FIN6O3 — CID 172611100

About 1-[6-[[4-(3-fluoro-4-iodo-2-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione

1-[6-[[4-(3-fluoro-4-iodo-2-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione (PubChem CID 172611100) has the molecular formula C22H22FIN6O3 and a molecular weight of 564.36 g/mol. Its IUPAC name is 1-[6-[[4-(3-fluoro-4-iodo-2-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[[4-(3-fluoro-4-iodo-2-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 172611100
• Molecular Formula: C22H22FIN6O3
• Molecular Weight: 564.36 g/mol
• Exact Mass: 564.08
• IUPAC Name: 1-[6-[[4-(3-fluoro-4-iodo-2-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
• SMILES: O=C1CCN(N2Cc3cc(CN4CCN(c5nccc(I)c5F)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C22H22FIN6O3/c23-19-17(24)3-5-25-20(19)28-9-7-27(8-10-28)12-14-1-2-16-15(11-14)13-30(21(16)32)29-6-4-18(31)26-22(29)33/h1-3,5,11H,4,6-10,12-13H2,(H,26,31,33)
• InChIKey: PJLFQTPNRXBPDA-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 89.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.36
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-(3-fluoro-4-iodo-2-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[6-[[4-(3-fluoro-4-iodo-2-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione (CID 172611100) is 1-[6-[[4-(3-fluoro-4-iodo-2-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[6-[[4-(3-fluoro-4-iodo-2-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[6-[[4-(3-fluoro-4-iodo-2-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione is O=C1CCN(N2Cc3cc(CN4CCN(c5nccc(I)c5F)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 1-[6-[[4-(3-fluoro-4-iodo-2-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

The InChIKey is PJLFQTPNRXBPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FIN6O3/c23-19-17(24)3-5-25-20(19)28-9-7-27(8-10-28)12-14-1-2-16-15(11-14)13-30(21(16)32)29-6-4-18(31)26-22(29)33/h1-3,5,11H,4,6-10,12-13H2,(H,26,31,33).

What are the key properties of 1-[6-[[4-(3-fluoro-4-iodo-2-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

1-[6-[[4-(3-fluoro-4-iodo-2-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione has a molecular weight of 564.36 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[4-(3-fluoro-4-iodo-2-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 172611100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).