3-[6-[3-[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C42H43FN8O6 — CID 175228190

About 3-[6-[3-[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175228190) has the molecular formula C42H43FN8O6 and a molecular weight of 774.85 g/mol. Its IUPAC name is 3-[6-[3-[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175228190
• Molecular Formula: C42H43FN8O6
• Molecular Weight: 774.85 g/mol
• Exact Mass: 774.33
• IUPAC Name: 3-[6-[3-[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(N4CC(N5CCC(C(=O)N6CCN(C(=O)c7cc(Cc8n[nH]c(=O)c9ccccc89)ccc7F)CC6)CC5)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C42H43FN8O6/c43-34-8-5-25(20-35-31-3-1-2-4-32(31)38(53)46-45-35)19-33(34)41(56)49-17-15-48(16-18-49)40(55)26-11-13-47(14-12-26)29-23-50(24-29)28-6-7-30-27(21-28)22-51(42(30)57)36-9-10-37(52)44-39(36)54/h1-8,19,21,26,29,36H,9-18,20,22-24H2,(H,46,53)(H,44,52,54)
• InChIKey: HTZDLVWCLOMLOX-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 159.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.85
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175228190) is 3-[6-[3-[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CC(N5CCC(C(=O)N6CCN(C(=O)c7cc(Cc8n[nH]c(=O)c9ccccc89)ccc7F)CC6)CC5)C4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[3-[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is HTZDLVWCLOMLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43FN8O6/c43-34-8-5-25(20-35-31-3-1-2-4-32(31)38(53)46-45-35)19-33(34)41(56)49-17-15-48(16-18-49)40(55)26-11-13-47(14-12-26)29-23-50(24-29)28-6-7-30-27(21-28)22-51(42(30)57)36-9-10-37(52)44-39(36)54/h1-8,19,21,26,29,36H,9-18,20,22-24H2,(H,46,53)(H,44,52,54).

What are the key properties of 3-[6-[3-[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[3-[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 774.85 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175228190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).