N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide

C26H24FN3O4 — CID 50814259

About N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide (PubChem CID 50814259) has the molecular formula C26H24FN3O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide
• PubChem CID: 50814259
• Molecular Formula: C26H24FN3O4
• Molecular Weight: 461.49 g/mol
• Exact Mass: 461.18
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide
• SMILES: O=C(NCc1ccc2c(c1)OCO2)c1cccc(N2CCCN(Cc3cccc(F)c3)C2=O)c1
• InChI: InChI=1S/C26H24FN3O4/c27-21-6-1-4-19(12-21)16-29-10-3-11-30(26(29)32)22-7-2-5-20(14-22)25(31)28-15-18-8-9-23-24(13-18)34-17-33-23/h1-2,4-9,12-14H,3,10-11,15-17H2,(H,28,31)
• InChIKey: OUKZIMKHTMQRMC-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.49
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide (CID 50814259) is N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide is O=C(NCc1ccc2c(c1)OCO2)c1cccc(N2CCCN(Cc3cccc(F)c3)C2=O)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide?

The InChIKey is OUKZIMKHTMQRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O4/c27-21-6-1-4-19(12-21)16-29-10-3-11-30(26(29)32)22-7-2-5-20(14-22)25(31)28-15-18-8-9-23-24(13-18)34-17-33-23/h1-2,4-9,12-14H,3,10-11,15-17H2,(H,28,31).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide?

N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide has a molecular weight of 461.49 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide is sourced from PubChem (CID 50814259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).