3-[3-[(2-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-(1-hydroxyethyl)phenyl]benzamide

C26H26FN3O3 — CID 50814216

About 3-[3-[(2-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-(1-hydroxyethyl)phenyl]benzamide

3-[3-[(2-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-(1-hydroxyethyl)phenyl]benzamide (PubChem CID 50814216) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 3-[3-[(2-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-(1-hydroxyethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[3-[(2-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-(1-hydroxyethyl)phenyl]benzamide
• PubChem CID: 50814216
• Molecular Formula: C26H26FN3O3
• Molecular Weight: 447.51 g/mol
• Exact Mass: 447.20
• IUPAC Name: 3-[3-[(2-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-(1-hydroxyethyl)phenyl]benzamide
• SMILES: CC(O)c1cccc(NC(=O)c2cccc(N3CCCN(Cc4ccccc4F)C3=O)c2)c1
• InChI: InChI=1S/C26H26FN3O3/c1-18(31)19-8-4-10-22(15-19)28-25(32)20-9-5-11-23(16-20)30-14-6-13-29(26(30)33)17-21-7-2-3-12-24(21)27/h2-5,7-12,15-16,18,31H,6,13-14,17H2,1H3,(H,28,32)
• InChIKey: YIILHPXVJLKNRV-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.51
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[3-[(2-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-(1-hydroxyethyl)phenyl]benzamide (CID 50814216) is 3-[3-[(2-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-(1-hydroxyethyl)phenyl]benzamide.

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

The canonical SMILES for 3-[3-[(2-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-(1-hydroxyethyl)phenyl]benzamide is CC(O)c1cccc(NC(=O)c2cccc(N3CCCN(Cc4ccccc4F)C3=O)c2)c1.

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

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

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

3-[3-[(2-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-(1-hydroxyethyl)phenyl]benzamide has a molecular weight of 447.51 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-(1-hydroxyethyl)phenyl]benzamide is sourced from PubChem (CID 50814216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).