5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one

C22H21FN4O3S — CID 158254901

About 5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one

5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one (PubChem CID 158254901) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one.

Molecular Properties

• Compound Name: 5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
• PubChem CID: 158254901
• Molecular Formula: C22H21FN4O3S
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.13
• IUPAC Name: 5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
• SMILES: [C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(OCCOC)cc3F)C2=S)cc1C
• InChI: InChI=1S/C22H21FN4O3S/c1-14-11-15(13-25-19(14)24-2)26-20(28)22(7-4-8-22)27(21(26)31)18-6-5-16(12-17(18)23)30-10-9-29-3/h5-6,11-13H,4,7-10H2,1,3H3
• InChIKey: GHDWZQRBFHPRIQ-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 59.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.50
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?

The IUPAC name of 5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one (CID 158254901) is 5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one.

What is the SMILES notation for 5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?

The canonical SMILES for 5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one is [C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(OCCOC)cc3F)C2=S)cc1C.

What is the InChIKey of 5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?

The InChIKey is GHDWZQRBFHPRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-14-11-15(13-25-19(14)24-2)26-20(28)22(7-4-8-22)27(21(26)31)18-6-5-16(12-17(18)23)30-10-9-29-3/h5-6,11-13H,4,7-10H2,1,3H3.

What are the key properties of 5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?

5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one has a molecular weight of 440.50 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one is sourced from PubChem (CID 158254901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).