4-[[4-fluoro-3-[7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.5]nonane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C36H39BFN3O4 — CID 148633688

About 4-[[4-fluoro-3-[7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.5]nonane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.5]nonane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 148633688) has the molecular formula C36H39BFN3O4 and a molecular weight of 607.54 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.5]nonane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[4-fluoro-3-[7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.5]nonane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 148633688
• Molecular Formula: C36H39BFN3O4
• Molecular Weight: 607.54 g/mol
• Exact Mass: 607.30
• IUPAC Name: 4-[[4-fluoro-3-[7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.5]nonane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
• SMILES: CC1(C)OB(c2ccc(C3CCC4(CC3)CN(C(=O)c3cc(Cc5n[nH]c(=O)c6ccccc56)ccc3F)C4)cc2)OC1(C)C
• InChI: InChI=1S/C36H39BFN3O4/c1-34(2)35(3,4)45-37(44-34)26-12-10-24(11-13-26)25-15-17-36(18-16-25)21-41(22-36)33(43)29-19-23(9-14-30(29)38)20-31-27-7-5-6-8-28(27)32(42)40-39-31/h5-14,19,25H,15-18,20-22H2,1-4H3,(H,40,42)
• InChIKey: NIQGONWHBIHXMO-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 84.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.54
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.5]nonane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[[4-fluoro-3-[7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.5]nonane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 148633688) is 4-[[4-fluoro-3-[7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.5]nonane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-[[4-fluoro-3-[7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.5]nonane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

The canonical SMILES for 4-[[4-fluoro-3-[7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.5]nonane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is CC1(C)OB(c2ccc(C3CCC4(CC3)CN(C(=O)c3cc(Cc5n[nH]c(=O)c6ccccc56)ccc3F)C4)cc2)OC1(C)C.

What is the InChIKey of 4-[[4-fluoro-3-[7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.5]nonane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

The InChIKey is NIQGONWHBIHXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39BFN3O4/c1-34(2)35(3,4)45-37(44-34)26-12-10-24(11-13-26)25-15-17-36(18-16-25)21-41(22-36)33(43)29-19-23(9-14-30(29)38)20-31-27-7-5-6-8-28(27)32(42)40-39-31/h5-14,19,25H,15-18,20-22H2,1-4H3,(H,40,42).

What are the key properties of 4-[[4-fluoro-3-[7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.5]nonane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

4-[[4-fluoro-3-[7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.5]nonane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 607.54 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-fluoro-3-[7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.5]nonane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 148633688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).