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

C26H26FN3O2 — CID 93040103

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

3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(1R)-1-phenylethyl]benzamide (PubChem CID 93040103) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is 3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(1R)-1-phenylethyl]benzamide.

Molecular Properties

• Compound Name: 3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(1R)-1-phenylethyl]benzamide
• PubChem CID: 93040103
• Molecular Formula: C26H26FN3O2
• Molecular Weight: 431.51 g/mol
• Exact Mass: 431.20
• IUPAC Name: 3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(1R)-1-phenylethyl]benzamide
• SMILES: C[C@@H](NC(=O)c1cccc(N2CCCN(Cc3cccc(F)c3)C2=O)c1)c1ccccc1
• InChI: InChI=1S/C26H26FN3O2/c1-19(21-9-3-2-4-10-21)28-25(31)22-11-6-13-24(17-22)30-15-7-14-29(26(30)32)18-20-8-5-12-23(27)16-20/h2-6,8-13,16-17,19H,7,14-15,18H2,1H3,(H,28,31)/t19-/m1/s1
• InChIKey: RHNRVWRMSGDWEO-LJQANCHMSA-N
• XLogP: 5.15
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.51
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(1R)-1-phenylethyl]benzamide (CID 93040103) is 3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(1R)-1-phenylethyl]benzamide.

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

The canonical SMILES for 3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(1R)-1-phenylethyl]benzamide is C[C@@H](NC(=O)c1cccc(N2CCCN(Cc3cccc(F)c3)C2=O)c1)c1ccccc1.

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

The InChIKey is RHNRVWRMSGDWEO-LJQANCHMSA-N. The full InChI is InChI=1S/C26H26FN3O2/c1-19(21-9-3-2-4-10-21)28-25(31)22-11-6-13-24(17-22)30-15-7-14-29(26(30)32)18-20-8-5-12-23(27)16-20/h2-6,8-13,16-17,19H,7,14-15,18H2,1H3,(H,28,31)/t19-/m1/s1.

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

3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(1R)-1-phenylethyl]benzamide has a molecular weight of 431.51 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(1R)-1-phenylethyl]benzamide is sourced from PubChem (CID 93040103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).