4-[3-(6-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile

C22H19FN4O2S — CID 163825366

About 4-[3-(6-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile

4-[3-(6-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile (PubChem CID 163825366) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-[3-(6-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile.

Molecular Properties

• Compound Name: 4-[3-(6-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile
• PubChem CID: 163825366
• Molecular Formula: C22H19FN4O2S
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.12
• IUPAC Name: 4-[3-(6-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile
• SMILES: Cc1cc(N2C(=O)C(C)(C)N(c3cc4c(cc3F)CCNC4=O)C2=S)ccc1C#N
• InChI: InChI=1S/C22H19FN4O2S/c1-12-8-15(5-4-14(12)11-24)26-20(29)22(2,3)27(21(26)30)18-10-16-13(9-17(18)23)6-7-25-19(16)28/h4-5,8-10H,6-7H2,1-3H3,(H,25,28)
• InChIKey: NZABADQYOAUQQI-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 76.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile?

The IUPAC name of 4-[3-(6-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile (CID 163825366) is 4-[3-(6-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile.

What is the SMILES notation for 4-[3-(6-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile?

The canonical SMILES for 4-[3-(6-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile is Cc1cc(N2C(=O)C(C)(C)N(c3cc4c(cc3F)CCNC4=O)C2=S)ccc1C#N.

What is the InChIKey of 4-[3-(6-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile?

The InChIKey is NZABADQYOAUQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c1-12-8-15(5-4-14(12)11-24)26-20(29)22(2,3)27(21(26)30)18-10-16-13(9-17(18)23)6-7-25-19(16)28/h4-5,8-10H,6-7H2,1-3H3,(H,25,28).

What are the key properties of 4-[3-(6-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile?

4-[3-(6-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile has a molecular weight of 422.49 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(6-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile is sourced from PubChem (CID 163825366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).