6-fluoro-3'-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione

C26H27FN4O3 — CID 20703266

About 6-fluoro-3'-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione

6-fluoro-3'-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione (PubChem CID 20703266) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 6-fluoro-3'-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione.

Molecular Properties

• Compound Name: 6-fluoro-3'-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
• PubChem CID: 20703266
• Molecular Formula: C26H27FN4O3
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.21
• IUPAC Name: 6-fluoro-3'-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
• SMILES: [C-]#[N+]C1(c2ccccc2)CCN(CCCN2C(=O)NC3(CCOc4ccc(F)cc43)C2=O)CC1
• InChI: InChI=1S/C26H27FN4O3/c1-28-25(19-6-3-2-4-7-19)10-15-30(16-11-25)13-5-14-31-23(32)26(29-24(31)33)12-17-34-22-9-8-20(27)18-21(22)26/h2-4,6-9,18H,5,10-17H2,(H,29,33)
• InChIKey: NXYGZFBGTIOLNU-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 66.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3'-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione?

The IUPAC name of 6-fluoro-3'-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione (CID 20703266) is 6-fluoro-3'-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione.

What is the SMILES notation for 6-fluoro-3'-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione?

The canonical SMILES for 6-fluoro-3'-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione is [C-]#[N+]C1(c2ccccc2)CCN(CCCN2C(=O)NC3(CCOc4ccc(F)cc43)C2=O)CC1.

What is the InChIKey of 6-fluoro-3'-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione?

The InChIKey is NXYGZFBGTIOLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-28-25(19-6-3-2-4-7-19)10-15-30(16-11-25)13-5-14-31-23(32)26(29-24(31)33)12-17-34-22-9-8-20(27)18-21(22)26/h2-4,6-9,18H,5,10-17H2,(H,29,33).

What are the key properties of 6-fluoro-3'-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione?

6-fluoro-3'-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione has a molecular weight of 462.53 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-3'-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 20703266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).