N-[1-[3-[[2-(2-fluorophenyl)acetyl]amino]phenyl]ethyl]-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C25H23FN2O5 — CID 167908451

About N-[1-[3-[[2-(2-fluorophenyl)acetyl]amino]phenyl]ethyl]-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[1-[3-[[2-(2-fluorophenyl)acetyl]amino]phenyl]ethyl]-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 167908451) has the molecular formula C25H23FN2O5 and a molecular weight of 450.47 g/mol. Its IUPAC name is N-[1-[3-[[2-(2-fluorophenyl)acetyl]amino]phenyl]ethyl]-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3-[[2-(2-fluorophenyl)acetyl]amino]phenyl]ethyl]-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 167908451
• Molecular Formula: C25H23FN2O5
• Molecular Weight: 450.47 g/mol
• Exact Mass: 450.16
• IUPAC Name: N-[1-[3-[[2-(2-fluorophenyl)acetyl]amino]phenyl]ethyl]-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CC(NC(=O)C1COc2ccc(O)cc2O1)c1cccc(NC(=O)Cc2ccccc2F)c1
• InChI: InChI=1S/C25H23FN2O5/c1-15(27-25(31)23-14-32-21-10-9-19(29)13-22(21)33-23)16-6-4-7-18(11-16)28-24(30)12-17-5-2-3-8-20(17)26/h2-11,13,15,23,29H,12,14H2,1H3,(H,27,31)(H,28,30)
• InChIKey: OASIRXGBHMNHPG-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.47
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[[2-(2-fluorophenyl)acetyl]amino]phenyl]ethyl]-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-[1-[3-[[2-(2-fluorophenyl)acetyl]amino]phenyl]ethyl]-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 167908451) is N-[1-[3-[[2-(2-fluorophenyl)acetyl]amino]phenyl]ethyl]-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-[1-[3-[[2-(2-fluorophenyl)acetyl]amino]phenyl]ethyl]-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-[1-[3-[[2-(2-fluorophenyl)acetyl]amino]phenyl]ethyl]-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(NC(=O)C1COc2ccc(O)cc2O1)c1cccc(NC(=O)Cc2ccccc2F)c1.

What is the InChIKey of N-[1-[3-[[2-(2-fluorophenyl)acetyl]amino]phenyl]ethyl]-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is OASIRXGBHMNHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O5/c1-15(27-25(31)23-14-32-21-10-9-19(29)13-22(21)33-23)16-6-4-7-18(11-16)28-24(30)12-17-5-2-3-8-20(17)26/h2-11,13,15,23,29H,12,14H2,1H3,(H,27,31)(H,28,30).

What are the key properties of N-[1-[3-[[2-(2-fluorophenyl)acetyl]amino]phenyl]ethyl]-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-[1-[3-[[2-(2-fluorophenyl)acetyl]amino]phenyl]ethyl]-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 450.47 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[[2-(2-fluorophenyl)acetyl]amino]phenyl]ethyl]-6-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 167908451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).