6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one

C26H26FN3O3 — CID 45165286

About 6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one

6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one (PubChem CID 45165286) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

• Compound Name: 6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
• PubChem CID: 45165286
• Molecular Formula: C26H26FN3O3
• Molecular Weight: 447.51 g/mol
• Exact Mass: 447.20
• IUPAC Name: 6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
• SMILES: O=C1CN(C(=O)c2ccccn2)CC(OCc2cccc(F)c2)CN1CCc1ccccc1
• InChI: InChI=1S/C26H26FN3O3/c27-22-10-6-9-21(15-22)19-33-23-16-29(14-12-20-7-2-1-3-8-20)25(31)18-30(17-23)26(32)24-11-4-5-13-28-24/h1-11,13,15,23H,12,14,16-19H2
• InChIKey: PMCAFNPSOAOREY-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 62.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.51
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one?

The IUPAC name of 6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one (CID 45165286) is 6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one.

What is the SMILES notation for 6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one?

The canonical SMILES for 6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one is O=C1CN(C(=O)c2ccccn2)CC(OCc2cccc(F)c2)CN1CCc1ccccc1.

What is the InChIKey of 6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one?

The InChIKey is PMCAFNPSOAOREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c27-22-10-6-9-21(15-22)19-33-23-16-29(14-12-20-7-2-1-3-8-20)25(31)18-30(17-23)26(32)24-11-4-5-13-28-24/h1-11,13,15,23H,12,14,16-19H2.

What are the key properties of 6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one?

6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one has a molecular weight of 447.51 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45165286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).