5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)butanoyl]phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one

C28H31FN6O2S — CID 147420106

About 5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)butanoyl]phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one

5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)butanoyl]phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one (PubChem CID 147420106) has the molecular formula C28H31FN6O2S and a molecular weight of 534.66 g/mol. Its IUPAC name is 5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)butanoyl]phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one.

Molecular Properties

• Compound Name: 5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)butanoyl]phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
• PubChem CID: 147420106
• Molecular Formula: C28H31FN6O2S
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.22
• IUPAC Name: 5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)butanoyl]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(F)c(C(=O)CCCN4CCN(C)CC4)c3)C2=S)cc1C
• InChI: InChI=1S/C28H31FN6O2S/c1-19-16-21(18-31-25(19)30-2)34-26(37)28(9-5-10-28)35(27(34)38)20-7-8-23(29)22(17-20)24(36)6-4-11-33-14-12-32(3)13-15-33/h7-8,16-18H,4-6,9-15H2,1,3H3
• InChIKey: DSHRQWVGSIPCAD-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 64.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)butanoyl]phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?

The IUPAC name of 5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)butanoyl]phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one (CID 147420106) is 5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)butanoyl]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-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)butanoyl]phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?

The canonical SMILES for 5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)butanoyl]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(F)c(C(=O)CCCN4CCN(C)CC4)c3)C2=S)cc1C.

What is the InChIKey of 5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)butanoyl]phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?

The InChIKey is DSHRQWVGSIPCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O2S/c1-19-16-21(18-31-25(19)30-2)34-26(37)28(9-5-10-28)35(27(34)38)20-7-8-23(29)22(17-20)24(36)6-4-11-33-14-12-32(3)13-15-33/h7-8,16-18H,4-6,9-15H2,1,3H3.

What are the key properties of 5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)butanoyl]phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?

5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)butanoyl]phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one has a molecular weight of 534.66 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)butanoyl]phenyl]-7-(6-isocyano-5-methyl-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one is sourced from PubChem (CID 147420106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).