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

C26H28FN5O3S — CID 147627665

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

5-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one (PubChem CID 147627665) has the molecular formula C26H28FN5O3S and a molecular weight of 509.61 g/mol. Its IUPAC name is 5-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one.

Molecular Properties

• Compound Name: 5-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
• PubChem CID: 147627665
• Molecular Formula: C26H28FN5O3S
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.19
• IUPAC Name: 5-[3-fluoro-4-(3-morpholin-4-ylpropoxy)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(OCCCN4CCOCC4)c(F)c3)C2=S)cc1C
• InChI: InChI=1S/C26H28FN5O3S/c1-18-15-20(17-29-23(18)28-2)31-24(33)26(7-3-8-26)32(25(31)36)19-5-6-22(21(27)16-19)35-12-4-9-30-10-13-34-14-11-30/h5-6,15-17H,3-4,7-14H2,1H3
• InChIKey: GFCFSGGSKDKDDB-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 62.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
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 5-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?

The IUPAC name of 5-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one (CID 147627665) is 5-[3-fluoro-4-(3-morpholin-4-ylpropoxy)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-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?

The canonical SMILES for 5-[3-fluoro-4-(3-morpholin-4-ylpropoxy)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(OCCCN4CCOCC4)c(F)c3)C2=S)cc1C.

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

The InChIKey is GFCFSGGSKDKDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3S/c1-18-15-20(17-29-23(18)28-2)31-24(33)26(7-3-8-26)32(25(31)36)19-5-6-22(21(27)16-19)35-12-4-9-30-10-13-34-14-11-30/h5-6,15-17H,3-4,7-14H2,1H3.

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

5-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one has a molecular weight of 509.61 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one is sourced from PubChem (CID 147627665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).