1'-(4-fluoro-2-methylidenebutanoyl)-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one

C32H45BFN3O4 — CID 174036352

About 1'-(4-fluoro-2-methylidenebutanoyl)-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one

1'-(4-fluoro-2-methylidenebutanoyl)-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 174036352) has the molecular formula C32H45BFN3O4 and a molecular weight of 565.54 g/mol. Its IUPAC name is 1'-(4-fluoro-2-methylidenebutanoyl)-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

• Compound Name: 1'-(4-fluoro-2-methylidenebutanoyl)-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one
• PubChem CID: 174036352
• Molecular Formula: C32H45BFN3O4
• Molecular Weight: 565.54 g/mol
• Exact Mass: 565.35
• IUPAC Name: 1'-(4-fluoro-2-methylidenebutanoyl)-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one
• SMILES: C=C(CCF)C(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(B3OC(C)(C)C(C)(C)O3)ccc12
• InChI: InChI=1S/C32H45BFN3O4/c1-22(11-14-34)28(38)36-17-12-32(13-18-36)26-10-9-23(33-40-30(2,3)31(4,5)41-33)19-27(26)37(29(32)39)25-20-24(21-25)35-15-7-6-8-16-35/h9-10,19,24-25H,1,6-8,11-18,20-21H2,2-5H3
• InChIKey: LUTSMSAFSJVJQA-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.54
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-(4-fluoro-2-methylidenebutanoyl)-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one?

The IUPAC name of 1'-(4-fluoro-2-methylidenebutanoyl)-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one (CID 174036352) is 1'-(4-fluoro-2-methylidenebutanoyl)-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one.

What is the SMILES notation for 1'-(4-fluoro-2-methylidenebutanoyl)-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one?

The canonical SMILES for 1'-(4-fluoro-2-methylidenebutanoyl)-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one is C=C(CCF)C(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(B3OC(C)(C)C(C)(C)O3)ccc12.

What is the InChIKey of 1'-(4-fluoro-2-methylidenebutanoyl)-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one?

The InChIKey is LUTSMSAFSJVJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45BFN3O4/c1-22(11-14-34)28(38)36-17-12-32(13-18-36)26-10-9-23(33-40-30(2,3)31(4,5)41-33)19-27(26)37(29(32)39)25-20-24(21-25)35-15-7-6-8-16-35/h9-10,19,24-25H,1,6-8,11-18,20-21H2,2-5H3.

What are the key properties of 1'-(4-fluoro-2-methylidenebutanoyl)-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one?

1'-(4-fluoro-2-methylidenebutanoyl)-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 565.54 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(4-fluoro-2-methylidenebutanoyl)-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 174036352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).