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

C27H29FN6O3S — CID 161258807

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

2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 161258807) has the molecular formula C27H29FN6O3S and a molecular weight of 536.63 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-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 161258807
• Molecular Formula: C27H29FN6O3S
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.20
• 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-(3-morpholin-4-ylpropyl)benzamide
• SMILES: [C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(C(=O)NCCCN4CCOCC4)c(F)c3)C2=S)cc1C
• InChI: InChI=1S/C27H29FN6O3S/c1-18-15-20(17-31-23(18)29-2)33-25(36)27(7-3-8-27)34(26(33)38)19-5-6-21(22(28)16-19)24(35)30-9-4-10-32-11-13-37-14-12-32/h5-6,15-17H,3-4,7-14H2,1H3,(H,30,35)
• InChIKey: VCGXSOZKTOYFHL-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 82.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)benzamide (CID 161258807) is 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)benzamide is [C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(C(=O)NCCCN4CCOCC4)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-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is VCGXSOZKTOYFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O3S/c1-18-15-20(17-31-23(18)29-2)33-25(36)27(7-3-8-27)34(26(33)38)19-5-6-21(22(28)16-19)24(35)30-9-4-10-32-11-13-37-14-12-32/h5-6,15-17H,3-4,7-14H2,1H3,(H,30,35).

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-(3-morpholin-4-ylpropyl)benzamide?

2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 536.63 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 161258807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).