3,5-dideuterio-2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide

C22H19FN4O2S — CID 158812291

About 3,5-dideuterio-2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide

3,5-dideuterio-2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide (PubChem CID 158812291) has the molecular formula C22H19FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is 3,5-dideuterio-2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3,5-dideuterio-2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide
• PubChem CID: 158812291
• Molecular Formula: C22H19FN4O2S
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.13
• IUPAC Name: 3,5-dideuterio-2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide
• SMILES: [2H]c1cc(C(=O)NC)c(F)c([2H])c1N1C(=S)N(c2ccc([N+]#[C-])c(C)c2)C(=O)C12CCC2
• InChI: InChI=1S/C22H19FN4O2S/c1-13-11-14(6-8-18(13)24-2)26-20(29)22(9-4-10-22)27(21(26)30)15-5-7-16(17(23)12-15)19(28)25-3/h5-8,11-12H,4,9-10H2,1,3H3,(H,25,28)/i5D,12D
• InChIKey: YSQMBENERIGWBU-BXOMONPRSA-N
• XLogP: 4.11
• TPSA: 57.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 3,5-dideuterio-2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide?

The IUPAC name of 3,5-dideuterio-2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide (CID 158812291) is 3,5-dideuterio-2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide.

What is the SMILES notation for 3,5-dideuterio-2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide?

The canonical SMILES for 3,5-dideuterio-2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide is [2H]c1cc(C(=O)NC)c(F)c([2H])c1N1C(=S)N(c2ccc([N+]#[C-])c(C)c2)C(=O)C12CCC2.

What is the InChIKey of 3,5-dideuterio-2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide?

The InChIKey is YSQMBENERIGWBU-BXOMONPRSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c1-13-11-14(6-8-18(13)24-2)26-20(29)22(9-4-10-22)27(21(26)30)15-5-7-16(17(23)12-15)19(28)25-3/h5-8,11-12H,4,9-10H2,1,3H3,(H,25,28)/i5D,12D.

What are the key properties of 3,5-dideuterio-2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide?

3,5-dideuterio-2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide has a molecular weight of 424.50 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dideuterio-2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide is sourced from PubChem (CID 158812291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).