3-[6-[4-(4-benzhydrylpiperazin-1-yl)piperidine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C36H38FN5O4 — CID 177163438

About 3-[6-[4-(4-benzhydrylpiperazin-1-yl)piperidine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-(4-benzhydrylpiperazin-1-yl)piperidine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177163438) has the molecular formula C36H38FN5O4 and a molecular weight of 623.73 g/mol. Its IUPAC name is 3-[6-[4-(4-benzhydrylpiperazin-1-yl)piperidine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-(4-benzhydrylpiperazin-1-yl)piperidine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 177163438
• Molecular Formula: C36H38FN5O4
• Molecular Weight: 623.73 g/mol
• Exact Mass: 623.29
• IUPAC Name: 3-[6-[4-(4-benzhydrylpiperazin-1-yl)piperidine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(C(=O)N4CCC(N5CCN(C(c6ccccc6)c6ccccc6)CC5)CC4)cc(F)c3C2=O)C(=O)N1
• InChI: InChI=1S/C36H38FN5O4/c37-29-22-26(21-27-23-42(36(46)32(27)29)30-11-12-31(43)38-34(30)44)35(45)41-15-13-28(14-16-41)39-17-19-40(20-18-39)33(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-10,21-22,28,30,33H,11-20,23H2,(H,38,43,44)
• InChIKey: SGPGAYMFGZTYOH-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 93.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.73
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
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-[6-[4-(4-benzhydrylpiperazin-1-yl)piperidine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-(4-benzhydrylpiperazin-1-yl)piperidine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177163438) is 3-[6-[4-(4-benzhydrylpiperazin-1-yl)piperidine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-(4-benzhydrylpiperazin-1-yl)piperidine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-(4-benzhydrylpiperazin-1-yl)piperidine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C(=O)N4CCC(N5CCN(C(c6ccccc6)c6ccccc6)CC5)CC4)cc(F)c3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[4-(4-benzhydrylpiperazin-1-yl)piperidine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is SGPGAYMFGZTYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN5O4/c37-29-22-26(21-27-23-42(36(46)32(27)29)30-11-12-31(43)38-34(30)44)35(45)41-15-13-28(14-16-41)39-17-19-40(20-18-39)33(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-10,21-22,28,30,33H,11-20,23H2,(H,38,43,44).

What are the key properties of 3-[6-[4-(4-benzhydrylpiperazin-1-yl)piperidine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-(4-benzhydrylpiperazin-1-yl)piperidine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 623.73 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-(4-benzhydrylpiperazin-1-yl)piperidine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177163438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).