1-[3-[[1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropyl]methylsulfonyl]propoxymethyl]-1,3-diazinane-2,4-dione

C22H31FN2O7S — CID 158986310

About 1-[3-[[1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropyl]methylsulfonyl]propoxymethyl]-1,3-diazinane-2,4-dione

1-[3-[[1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropyl]methylsulfonyl]propoxymethyl]-1,3-diazinane-2,4-dione (PubChem CID 158986310) has the molecular formula C22H31FN2O7S and a molecular weight of 486.56 g/mol. Its IUPAC name is 1-[3-[[1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropyl]methylsulfonyl]propoxymethyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[3-[[1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropyl]methylsulfonyl]propoxymethyl]-1,3-diazinane-2,4-dione
• PubChem CID: 158986310
• Molecular Formula: C22H31FN2O7S
• Molecular Weight: 486.56 g/mol
• Exact Mass: 486.18
• IUPAC Name: 1-[3-[[1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropyl]methylsulfonyl]propoxymethyl]-1,3-diazinane-2,4-dione
• SMILES: CC(C)(O)COc1cc(C2(CS(=O)(=O)CCCOCN3CCC(=O)NC3=O)CC2)ccc1F
• InChI: InChI=1S/C22H31FN2O7S/c1-21(2,28)13-32-18-12-16(4-5-17(18)23)22(7-8-22)14-33(29,30)11-3-10-31-15-25-9-6-19(26)24-20(25)27/h4-5,12,28H,3,6-11,13-15H2,1-2H3,(H,24,26,27)
• InChIKey: JPPODZMAPFOGRI-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.56
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropyl]methylsulfonyl]propoxymethyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[3-[[1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropyl]methylsulfonyl]propoxymethyl]-1,3-diazinane-2,4-dione (CID 158986310) is 1-[3-[[1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropyl]methylsulfonyl]propoxymethyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[3-[[1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropyl]methylsulfonyl]propoxymethyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[3-[[1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropyl]methylsulfonyl]propoxymethyl]-1,3-diazinane-2,4-dione is CC(C)(O)COc1cc(C2(CS(=O)(=O)CCCOCN3CCC(=O)NC3=O)CC2)ccc1F.

What is the InChIKey of 1-[3-[[1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropyl]methylsulfonyl]propoxymethyl]-1,3-diazinane-2,4-dione?

The InChIKey is JPPODZMAPFOGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O7S/c1-21(2,28)13-32-18-12-16(4-5-17(18)23)22(7-8-22)14-33(29,30)11-3-10-31-15-25-9-6-19(26)24-20(25)27/h4-5,12,28H,3,6-11,13-15H2,1-2H3,(H,24,26,27).

What are the key properties of 1-[3-[[1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropyl]methylsulfonyl]propoxymethyl]-1,3-diazinane-2,4-dione?

1-[3-[[1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropyl]methylsulfonyl]propoxymethyl]-1,3-diazinane-2,4-dione has a molecular weight of 486.56 g/mol, XLogP of 1.73, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropyl]methylsulfonyl]propoxymethyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 158986310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).