2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-[(Z)-2-methylidene-4-(methylideneamino)but-3-enyl]benzamide

C26H23FN6O2S — CID 157408132

About 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-[(Z)-2-methylidene-4-(methylideneamino)but-3-enyl]benzamide

2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-[(Z)-2-methylidene-4-(methylideneamino)but-3-enyl]benzamide (PubChem CID 157408132) has the molecular formula C26H23FN6O2S and a molecular weight of 502.58 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-[(Z)-2-methylidene-4-(methylideneamino)but-3-enyl]benzamide.

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-[(Z)-2-methylidene-4-(methylideneamino)but-3-enyl]benzamide
• PubChem CID: 157408132
• Molecular Formula: C26H23FN6O2S
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.16
• 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-[(Z)-2-methylidene-4-(methylideneamino)but-3-enyl]benzamide
• SMILES: [C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(C(=O)NCC(=C)/C=C\N=C)c(F)c3)C2=S)cc1C
• InChI: InChI=1S/C26H23FN6O2S/c1-16(8-11-28-3)14-31-23(34)20-7-6-18(13-21(20)27)33-25(36)32(24(35)26(33)9-5-10-26)19-12-17(2)22(29-4)30-15-19/h6-8,11-13,15H,1,3,5,9-10,14H2,2H3,(H,31,34)/b11-8-
• InChIKey: BNYPSYFTESQUDJ-FLIBITNWSA-N
• XLogP: 4.64
• TPSA: 82.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	4.64
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-[(Z)-2-methylidene-4-(methylideneamino)but-3-enyl]benzamide?

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-[(Z)-2-methylidene-4-(methylideneamino)but-3-enyl]benzamide (CID 157408132) is 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-[(Z)-2-methylidene-4-(methylideneamino)but-3-enyl]benzamide.

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-[(Z)-2-methylidene-4-(methylideneamino)but-3-enyl]benzamide?

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-[(Z)-2-methylidene-4-(methylideneamino)but-3-enyl]benzamide is [C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(C(=O)NCC(=C)/C=C\N=C)c(F)c3)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-[(Z)-2-methylidene-4-(methylideneamino)but-3-enyl]benzamide?

The InChIKey is BNYPSYFTESQUDJ-FLIBITNWSA-N. The full InChI is InChI=1S/C26H23FN6O2S/c1-16(8-11-28-3)14-31-23(34)20-7-6-18(13-21(20)27)33-25(36)32(24(35)26(33)9-5-10-26)19-12-17(2)22(29-4)30-15-19/h6-8,11-13,15H,1,3,5,9-10,14H2,2H3,(H,31,34)/b11-8-.

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-[(Z)-2-methylidene-4-(methylideneamino)but-3-enyl]benzamide?

2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-[(Z)-2-methylidene-4-(methylideneamino)but-3-enyl]benzamide has a molecular weight of 502.58 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-[(Z)-2-methylidene-4-(methylideneamino)but-3-enyl]benzamide is sourced from PubChem (CID 157408132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).