2-(4-fluorophenyl)-N-[3-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]acetamide

C26H26FN3O3 — CID 46069971

About 2-(4-fluorophenyl)-N-[3-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]acetamide

2-(4-fluorophenyl)-N-[3-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]acetamide (PubChem CID 46069971) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[3-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-[3-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]acetamide
• PubChem CID: 46069971
• Molecular Formula: C26H26FN3O3
• Molecular Weight: 447.51 g/mol
• Exact Mass: 447.20
• IUPAC Name: 2-(4-fluorophenyl)-N-[3-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]acetamide
• SMILES: COc1cccc(CN2CCCN(c3cccc(NC(=O)Cc4ccc(F)cc4)c3)C2=O)c1
• InChI: InChI=1S/C26H26FN3O3/c1-33-24-8-2-5-20(15-24)18-29-13-4-14-30(26(29)32)23-7-3-6-22(17-23)28-25(31)16-19-9-11-21(27)12-10-19/h2-3,5-12,15,17H,4,13-14,16,18H2,1H3,(H,28,31)
• InChIKey: ORDHOZCVTCRKOG-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.51
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[3-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]acetamide?

The IUPAC name of 2-(4-fluorophenyl)-N-[3-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]acetamide (CID 46069971) is 2-(4-fluorophenyl)-N-[3-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]acetamide.

What is the SMILES notation for 2-(4-fluorophenyl)-N-[3-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]acetamide?

The canonical SMILES for 2-(4-fluorophenyl)-N-[3-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]acetamide is COc1cccc(CN2CCCN(c3cccc(NC(=O)Cc4ccc(F)cc4)c3)C2=O)c1.

What is the InChIKey of 2-(4-fluorophenyl)-N-[3-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]acetamide?

The InChIKey is ORDHOZCVTCRKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-33-24-8-2-5-20(15-24)18-29-13-4-14-30(26(29)32)23-7-3-6-22(17-23)28-25(31)16-19-9-11-21(27)12-10-19/h2-3,5-12,15,17H,4,13-14,16,18H2,1H3,(H,28,31).

What are the key properties of 2-(4-fluorophenyl)-N-[3-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]acetamide?

2-(4-fluorophenyl)-N-[3-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]acetamide has a molecular weight of 447.51 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-[3-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]acetamide is sourced from PubChem (CID 46069971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).