3-[6-[3-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]piperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C32H35F3N6O4 — CID 177163279

About 3-[6-[3-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]piperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]piperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177163279) has the molecular formula C32H35F3N6O4 and a molecular weight of 624.66 g/mol. Its IUPAC name is 3-[6-[3-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]piperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]piperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 177163279
• Molecular Formula: C32H35F3N6O4
• Molecular Weight: 624.66 g/mol
• Exact Mass: 624.27
• IUPAC Name: 3-[6-[3-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]piperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(CCCN4CCC(N5CCN(c6noc7cc(F)ccc67)CC5)C(F)(F)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C32H35F3N6O4/c33-22-4-6-24-26(17-22)45-37-29(24)40-14-12-39(13-15-40)27-9-11-38(19-32(27,34)35)10-1-2-20-3-5-23-21(16-20)18-41(31(23)44)25-7-8-28(42)36-30(25)43/h3-6,16-17,25,27H,1-2,7-15,18-19H2,(H,36,42,43)
• InChIKey: YTAKMBLCNWLMGD-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 102.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.66
LogP ≤ 5	3.19
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-[6-[3-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]piperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]piperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177163279) is 3-[6-[3-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]piperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]piperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]piperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CCCN4CCC(N5CCN(c6noc7cc(F)ccc67)CC5)C(F)(F)C4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[3-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]piperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is YTAKMBLCNWLMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O4/c33-22-4-6-24-26(17-22)45-37-29(24)40-14-12-39(13-15-40)27-9-11-38(19-32(27,34)35)10-1-2-20-3-5-23-21(16-20)18-41(31(23)44)25-7-8-28(42)36-30(25)43/h3-6,16-17,25,27H,1-2,7-15,18-19H2,(H,36,42,43).

What are the key properties of 3-[6-[3-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]piperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[3-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]piperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 624.66 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[3,3-difluoro-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]piperidin-1-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177163279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).