2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[5-[(dimethylamino)methyl]-3-methyl-1-benzofuran-2-yl]ethanone

C25H26F3N3O3 — CID 58118844

About 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[5-[(dimethylamino)methyl]-3-methyl-1-benzofuran-2-yl]ethanone

2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[5-[(dimethylamino)methyl]-3-methyl-1-benzofuran-2-yl]ethanone (PubChem CID 58118844) has the molecular formula C25H26F3N3O3 and a molecular weight of 473.50 g/mol. Its IUPAC name is 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[5-[(dimethylamino)methyl]-3-methyl-1-benzofuran-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[5-[(dimethylamino)methyl]-3-methyl-1-benzofuran-2-yl]ethanone
• PubChem CID: 58118844
• Molecular Formula: C25H26F3N3O3
• Molecular Weight: 473.50 g/mol
• Exact Mass: 473.19
• IUPAC Name: 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[5-[(dimethylamino)methyl]-3-methyl-1-benzofuran-2-yl]ethanone
• SMILES: Cc1c(C(=O)Cc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)oc2ccc(CN(C)C)cc12
• InChI: InChI=1S/C25H26F3N3O3/c1-14-17-8-16(11-31(2)3)5-7-21(17)34-23(14)20(32)10-15-4-6-19(26)18(9-15)25(24(27)28)13-33-12-22(29)30-25/h4-9,24H,10-13H2,1-3H3,(H2,29,30)/t25-/m0/s1
• InChIKey: PRRJFUHWVSFRJT-VWLOTQADSA-N
• XLogP: 4.22
• TPSA: 81.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.50
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[5-[(dimethylamino)methyl]-3-methyl-1-benzofuran-2-yl]ethanone?

The IUPAC name of 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[5-[(dimethylamino)methyl]-3-methyl-1-benzofuran-2-yl]ethanone (CID 58118844) is 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[5-[(dimethylamino)methyl]-3-methyl-1-benzofuran-2-yl]ethanone.

What is the SMILES notation for 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[5-[(dimethylamino)methyl]-3-methyl-1-benzofuran-2-yl]ethanone?

The canonical SMILES for 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[5-[(dimethylamino)methyl]-3-methyl-1-benzofuran-2-yl]ethanone is Cc1c(C(=O)Cc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)oc2ccc(CN(C)C)cc12.

What is the InChIKey of 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[5-[(dimethylamino)methyl]-3-methyl-1-benzofuran-2-yl]ethanone?

The InChIKey is PRRJFUHWVSFRJT-VWLOTQADSA-N. The full InChI is InChI=1S/C25H26F3N3O3/c1-14-17-8-16(11-31(2)3)5-7-21(17)34-23(14)20(32)10-15-4-6-19(26)18(9-15)25(24(27)28)13-33-12-22(29)30-25/h4-9,24H,10-13H2,1-3H3,(H2,29,30)/t25-/m0/s1.

What are the key properties of 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[5-[(dimethylamino)methyl]-3-methyl-1-benzofuran-2-yl]ethanone?

2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[5-[(dimethylamino)methyl]-3-methyl-1-benzofuran-2-yl]ethanone has a molecular weight of 473.50 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[5-[(dimethylamino)methyl]-3-methyl-1-benzofuran-2-yl]ethanone is sourced from PubChem (CID 58118844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).