1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one

C25H24FN3O3 — CID 110230057

About 1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one

1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 110230057) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is 1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
• PubChem CID: 110230057
• Molecular Formula: C25H24FN3O3
• Molecular Weight: 433.48 g/mol
• Exact Mass: 433.18
• IUPAC Name: 1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
• SMILES: O=C1NCCN(C(=O)COc2ccccc2F)CC1Cc1ccccc1-c1ccncc1
• InChI: InChI=1S/C25H24FN3O3/c26-22-7-3-4-8-23(22)32-17-24(30)29-14-13-28-25(31)20(16-29)15-19-5-1-2-6-21(19)18-9-11-27-12-10-18/h1-12,20H,13-17H2,(H,28,31)
• InChIKey: RBYWGVPRAPQGPN-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.48
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?

The IUPAC name of 1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (CID 110230057) is 1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.

What is the SMILES notation for 1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?

The canonical SMILES for 1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is O=C1NCCN(C(=O)COc2ccccc2F)CC1Cc1ccccc1-c1ccncc1.

What is the InChIKey of 1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?

The InChIKey is RBYWGVPRAPQGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3/c26-22-7-3-4-8-23(22)32-17-24(30)29-14-13-28-25(31)20(16-29)15-19-5-1-2-6-21(19)18-9-11-27-12-10-18/h1-12,20H,13-17H2,(H,28,31).

What are the key properties of 1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?

1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 433.48 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110230057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).