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

C25H23F2N3O3 — CID 46040877

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

N-[4-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methoxybenzamide (PubChem CID 46040877) has the molecular formula C25H23F2N3O3 and a molecular weight of 451.47 g/mol. Its IUPAC name is N-[4-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[4-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methoxybenzamide
• PubChem CID: 46040877
• Molecular Formula: C25H23F2N3O3
• Molecular Weight: 451.47 g/mol
• Exact Mass: 451.17
• IUPAC Name: N-[4-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)Nc2ccc(N3CCCN(Cc4ccc(F)c(F)c4)C3=O)cc2)c1
• InChI: InChI=1S/C25H23F2N3O3/c1-33-21-5-2-4-18(15-21)24(31)28-19-7-9-20(10-8-19)30-13-3-12-29(25(30)32)16-17-6-11-22(26)23(27)14-17/h2,4-11,14-15H,3,12-13,16H2,1H3,(H,28,31)
• InChIKey: WLGYQKSZOSXGME-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.47
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[4-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methoxybenzamide (CID 46040877) is N-[4-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methoxybenzamide.

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

The canonical SMILES for N-[4-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2ccc(N3CCCN(Cc4ccc(F)c(F)c4)C3=O)cc2)c1.

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

The InChIKey is WLGYQKSZOSXGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O3/c1-33-21-5-2-4-18(15-21)24(31)28-19-7-9-20(10-8-19)30-13-3-12-29(25(30)32)16-17-6-11-22(26)23(27)14-17/h2,4-11,14-15H,3,12-13,16H2,1H3,(H,28,31).

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

N-[4-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methoxybenzamide has a molecular weight of 451.47 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methoxybenzamide is sourced from PubChem (CID 46040877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).