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

C41H36FN9O3S2 — CID 162070205

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

2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one (PubChem CID 162070205) has the molecular formula C41H36FN9O3S2 and a molecular weight of 785.93 g/mol. Its IUPAC name is 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one.

Molecular Properties

• Compound Name: 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
• PubChem CID: 162070205
• Molecular Formula: C41H36FN9O3S2
• Molecular Weight: 785.93 g/mol
• Exact Mass: 785.24
• IUPAC Name: 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
• SMILES: [C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(C(=O)NC)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(C)cc3)C2=S)cc1C
• InChI: InChI=1S/C21H18FN5O2S.C20H18N4OS/c1-12-9-14(11-25-17(12)23-2)26-19(29)21(7-4-8-21)27(20(26)30)13-5-6-15(16(22)10-13)18(28)24-3;1-13-5-7-15(8-6-13)24-19(26)23(18(25)20(24)9-4-10-20)16-11-14(2)17(21-3)22-12-16/h5-6,9-11H,4,7-8H2,1,3H3,(H,24,28);5-8,11-12H,4,9-10H2,1-2H3
• InChIKey: ZAZBWNCHQPWHCG-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 110.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.93
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?

The IUPAC name of 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one (CID 162070205) is 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one.

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

The canonical SMILES for 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one is [C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(C(=O)NC)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(C)cc3)C2=S)cc1C.

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

The InChIKey is ZAZBWNCHQPWHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2S.C20H18N4OS/c1-12-9-14(11-25-17(12)23-2)26-19(29)21(7-4-8-21)27(20(26)30)13-5-6-15(16(22)10-13)18(28)24-3;1-13-5-7-15(8-6-13)24-19(26)23(18(25)20(24)9-4-10-20)16-11-14(2)17(21-3)22-12-16/h5-6,9-11H,4,7-8H2,1,3H3,(H,24,28);5-8,11-12H,4,9-10H2,1-2H3.

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

2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one has a molecular weight of 785.93 g/mol, XLogP of 7.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one is sourced from PubChem (CID 162070205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).