6-[4-[2-fluoro-5-[[7-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

C32H30FN7O3 — CID 169219546

About 6-[4-[2-fluoro-5-[[7-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[2-fluoro-5-[[7-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 169219546) has the molecular formula C32H30FN7O3 and a molecular weight of 579.64 g/mol. Its IUPAC name is 6-[4-[2-fluoro-5-[[7-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[2-fluoro-5-[[7-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 169219546
• Molecular Formula: C32H30FN7O3
• Molecular Weight: 579.64 g/mol
• Exact Mass: 579.24
• IUPAC Name: 6-[4-[2-fluoro-5-[[7-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccc(N6CC7(CC(O)C7)C6)cc45)ccc3F)CC2)nc1
• InChI: InChI=1S/C32H30FN7O3/c33-27-5-1-20(11-26(27)31(43)39-9-7-38(8-10-39)29-6-2-21(16-34)17-35-29)12-28-25-13-22(3-4-24(25)30(42)37-36-28)40-18-32(19-40)14-23(41)15-32/h1-6,11,13,17,23,41H,7-10,12,14-15,18-19H2,(H,37,42)
• InChIKey: OKKOKGOBLWLQFR-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 129.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.64
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-fluoro-5-[[7-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[2-fluoro-5-[[7-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 169219546) is 6-[4-[2-fluoro-5-[[7-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[2-fluoro-5-[[7-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[2-fluoro-5-[[7-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccc(N6CC7(CC(O)C7)C6)cc45)ccc3F)CC2)nc1.

What is the InChIKey of 6-[4-[2-fluoro-5-[[7-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is OKKOKGOBLWLQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7O3/c33-27-5-1-20(11-26(27)31(43)39-9-7-38(8-10-39)29-6-2-21(16-34)17-35-29)12-28-25-13-22(3-4-24(25)30(42)37-36-28)40-18-32(19-40)14-23(41)15-32/h1-6,11,13,17,23,41H,7-10,12,14-15,18-19H2,(H,37,42).

What are the key properties of 6-[4-[2-fluoro-5-[[7-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[2-fluoro-5-[[7-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 579.64 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-fluoro-5-[[7-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 169219546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).