4-[[4-fluoro-3-[8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C36H40BFN4O4 — CID 153339057

About 4-[[4-fluoro-3-[8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 153339057) has the molecular formula C36H40BFN4O4 and a molecular weight of 622.55 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[4-fluoro-3-[8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 153339057
• Molecular Formula: C36H40BFN4O4
• Molecular Weight: 622.55 g/mol
• Exact Mass: 622.31
• IUPAC Name: 4-[[4-fluoro-3-[8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
• SMILES: CC1(C)OB(c2ccc(N3CCC4(CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)C4)CC3)cc2)OC1(C)C
• InChI: InChI=1S/C36H40BFN4O4/c1-34(2)35(3,4)46-37(45-34)25-10-12-26(13-11-25)41-18-15-36(16-19-41)17-20-42(23-36)33(44)29-21-24(9-14-30(29)38)22-31-27-7-5-6-8-28(27)32(43)40-39-31/h5-14,21H,15-20,22-23H2,1-4H3,(H,40,43)
• InChIKey: UNDKNOQCDXAKOT-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 87.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.55
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[[4-fluoro-3-[8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 153339057) is 4-[[4-fluoro-3-[8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-[[4-fluoro-3-[8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

The canonical SMILES for 4-[[4-fluoro-3-[8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is CC1(C)OB(c2ccc(N3CCC4(CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)C4)CC3)cc2)OC1(C)C.

What is the InChIKey of 4-[[4-fluoro-3-[8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

The InChIKey is UNDKNOQCDXAKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40BFN4O4/c1-34(2)35(3,4)46-37(45-34)25-10-12-26(13-11-25)41-18-15-36(16-19-41)17-20-42(23-36)33(44)29-21-24(9-14-30(29)38)22-31-27-7-5-6-8-28(27)32(43)40-39-31/h5-14,21H,15-20,22-23H2,1-4H3,(H,40,43).

What are the key properties of 4-[[4-fluoro-3-[8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

4-[[4-fluoro-3-[8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 622.55 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-fluoro-3-[8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 153339057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).