4-[[7-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one

C25H20F3N5O3 — CID 56832892

About 4-[[7-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one

4-[[7-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one (PubChem CID 56832892) has the molecular formula C25H20F3N5O3 and a molecular weight of 495.46 g/mol. Its IUPAC name is 4-[[7-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[7-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one
• PubChem CID: 56832892
• Molecular Formula: C25H20F3N5O3
• Molecular Weight: 495.46 g/mol
• Exact Mass: 495.15
• IUPAC Name: 4-[[7-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one
• SMILES: O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc2c1OCC2)N1CCn2cc(C(F)(F)F)nc2C1
• InChI: InChI=1S/C25H20F3N5O3/c26-25(27,28)20-12-32-6-7-33(13-21(32)29-20)24(35)18-10-14(9-15-5-8-36-22(15)18)11-19-16-3-1-2-4-17(16)23(34)31-30-19/h1-4,9-10,12H,5-8,11,13H2,(H,31,34)
• InChIKey: RJUVSQNIICHLGF-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 93.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.46
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[[7-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one (CID 56832892) is 4-[[7-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-[[7-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one?

The canonical SMILES for 4-[[7-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc2c1OCC2)N1CCn2cc(C(F)(F)F)nc2C1.

What is the InChIKey of 4-[[7-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one?

The InChIKey is RJUVSQNIICHLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O3/c26-25(27,28)20-12-32-6-7-33(13-21(32)29-20)24(35)18-10-14(9-15-5-8-36-22(15)18)11-19-16-3-1-2-4-17(16)23(34)31-30-19/h1-4,9-10,12H,5-8,11,13H2,(H,31,34).

What are the key properties of 4-[[7-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one?

4-[[7-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one has a molecular weight of 495.46 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 56832892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).