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

C23H28FN3O2 — CID 46040846

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

N-[4-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,3-dimethylbutanamide (PubChem CID 46040846) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is N-[4-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[4-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,3-dimethylbutanamide
• PubChem CID: 46040846
• Molecular Formula: C23H28FN3O2
• Molecular Weight: 397.49 g/mol
• Exact Mass: 397.22
• IUPAC Name: N-[4-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,3-dimethylbutanamide
• SMILES: CC(C)(C)CC(=O)Nc1ccc(N2CCCN(Cc3cccc(F)c3)C2=O)cc1
• InChI: InChI=1S/C23H28FN3O2/c1-23(2,3)15-21(28)25-19-8-10-20(11-9-19)27-13-5-12-26(22(27)29)16-17-6-4-7-18(24)14-17/h4,6-11,14H,5,12-13,15-16H2,1-3H3,(H,25,28)
• InChIKey: LOZUPVMFAUMITE-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.49
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-[4-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,3-dimethylbutanamide (CID 46040846) is N-[4-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,3-dimethylbutanamide.

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

The canonical SMILES for N-[4-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccc(N2CCCN(Cc3cccc(F)c3)C2=O)cc1.

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

The InChIKey is LOZUPVMFAUMITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-23(2,3)15-21(28)25-19-8-10-20(11-9-19)27-13-5-12-26(22(27)29)16-17-6-4-7-18(24)14-17/h4,6-11,14H,5,12-13,15-16H2,1-3H3,(H,25,28).

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

N-[4-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,3-dimethylbutanamide has a molecular weight of 397.49 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 46040846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).