2-fluoro-N-(furan-2-ylmethyl)-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzamide

C25H20FN5O3S — CID 149466178

About 2-fluoro-N-(furan-2-ylmethyl)-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzamide

2-fluoro-N-(furan-2-ylmethyl)-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzamide (PubChem CID 149466178) has the molecular formula C25H20FN5O3S and a molecular weight of 489.53 g/mol. Its IUPAC name is 2-fluoro-N-(furan-2-ylmethyl)-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-(furan-2-ylmethyl)-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzamide
• PubChem CID: 149466178
• Molecular Formula: C25H20FN5O3S
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.13
• IUPAC Name: 2-fluoro-N-(furan-2-ylmethyl)-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzamide
• SMILES: [C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(C(=O)NCc4ccco4)c(F)c3)C2=S)cc1C
• InChI: InChI=1S/C25H20FN5O3S/c1-15-11-17(13-28-21(15)27-2)30-23(33)25(8-4-9-25)31(24(30)35)16-6-7-19(20(26)12-16)22(32)29-14-18-5-3-10-34-18/h3,5-7,10-13H,4,8-9,14H2,1H3,(H,29,32)
• InChIKey: ZALUZDXJTBRTLZ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 83.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(furan-2-ylmethyl)-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzamide?

The IUPAC name of 2-fluoro-N-(furan-2-ylmethyl)-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzamide (CID 149466178) is 2-fluoro-N-(furan-2-ylmethyl)-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzamide.

What is the SMILES notation for 2-fluoro-N-(furan-2-ylmethyl)-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzamide?

The canonical SMILES for 2-fluoro-N-(furan-2-ylmethyl)-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzamide is [C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(C(=O)NCc4ccco4)c(F)c3)C2=S)cc1C.

What is the InChIKey of 2-fluoro-N-(furan-2-ylmethyl)-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzamide?

The InChIKey is ZALUZDXJTBRTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O3S/c1-15-11-17(13-28-21(15)27-2)30-23(33)25(8-4-9-25)31(24(30)35)16-6-7-19(20(26)12-16)22(32)29-14-18-5-3-10-34-18/h3,5-7,10-13H,4,8-9,14H2,1H3,(H,29,32).

What are the key properties of 2-fluoro-N-(furan-2-ylmethyl)-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzamide?

2-fluoro-N-(furan-2-ylmethyl)-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzamide has a molecular weight of 489.53 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-(furan-2-ylmethyl)-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzamide is sourced from PubChem (CID 149466178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).