2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-7,7,9,9-tetramethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-N-methylbenzamide

C28H31FN4O2S — CID 158329778

About 2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-7,7,9,9-tetramethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-N-methylbenzamide

2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-7,7,9,9-tetramethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-N-methylbenzamide (PubChem CID 158329778) has the molecular formula C28H31FN4O2S and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-7,7,9,9-tetramethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-7,7,9,9-tetramethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-N-methylbenzamide
• PubChem CID: 158329778
• Molecular Formula: C28H31FN4O2S
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.22
• IUPAC Name: 2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-7,7,9,9-tetramethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-N-methylbenzamide
• SMILES: [C-]#[N+]c1ccc(N2C(=O)C3(CC(C)(C)CC(C)(C)C3)N(c3ccc(C(=O)NC)c(F)c3)C2=S)cc1C
• InChI: InChI=1S/C28H31FN4O2S/c1-17-12-18(9-11-22(17)30-6)32-24(35)28(15-26(2,3)14-27(4,5)16-28)33(25(32)36)19-8-10-20(21(29)13-19)23(34)31-7/h8-13H,14-16H2,1-5,7H3,(H,31,34)
• InChIKey: HGNVQUPEUCSPRF-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 57.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[3-(4-isocyano-3-methylphenyl)-7,7,9,9-tetramethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-N-methylbenzamide?

The IUPAC name of 2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-7,7,9,9-tetramethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-N-methylbenzamide (CID 158329778) is 2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-7,7,9,9-tetramethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-N-methylbenzamide.

What is the SMILES notation for 2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-7,7,9,9-tetramethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-N-methylbenzamide?

The canonical SMILES for 2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-7,7,9,9-tetramethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-N-methylbenzamide is [C-]#[N+]c1ccc(N2C(=O)C3(CC(C)(C)CC(C)(C)C3)N(c3ccc(C(=O)NC)c(F)c3)C2=S)cc1C.

What is the InChIKey of 2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-7,7,9,9-tetramethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-N-methylbenzamide?

The InChIKey is HGNVQUPEUCSPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O2S/c1-17-12-18(9-11-22(17)30-6)32-24(35)28(15-26(2,3)14-27(4,5)16-28)33(25(32)36)19-8-10-20(21(29)13-19)23(34)31-7/h8-13H,14-16H2,1-5,7H3,(H,31,34).

What are the key properties of 2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-7,7,9,9-tetramethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-N-methylbenzamide?

2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-7,7,9,9-tetramethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-N-methylbenzamide has a molecular weight of 506.65 g/mol, XLogP of 6.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-7,7,9,9-tetramethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-N-methylbenzamide is sourced from PubChem (CID 158329778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).