5-[[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-7-methoxyindol-1-yl]methyl]-1,2-oxazole-3-carbonitrile

C28H26FN7O3 — CID 170604249

About 5-[[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-7-methoxyindol-1-yl]methyl]-1,2-oxazole-3-carbonitrile

5-[[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-7-methoxyindol-1-yl]methyl]-1,2-oxazole-3-carbonitrile (PubChem CID 170604249) has the molecular formula C28H26FN7O3 and a molecular weight of 527.56 g/mol. Its IUPAC name is 5-[[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-7-methoxyindol-1-yl]methyl]-1,2-oxazole-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-7-methoxyindol-1-yl]methyl]-1,2-oxazole-3-carbonitrile
• PubChem CID: 170604249
• Molecular Formula: C28H26FN7O3
• Molecular Weight: 527.56 g/mol
• Exact Mass: 527.21
• IUPAC Name: 5-[[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-7-methoxyindol-1-yl]methyl]-1,2-oxazole-3-carbonitrile
• SMILES: COc1cccc2cc(-c3nc4cc5c(cc4n3C)CCN(C[C@H](N)CF)C5=O)n(Cc3cc(C#N)no3)c12
• InChI: InChI=1S/C28H26FN7O3/c1-34-23-8-16-6-7-35(14-18(31)12-29)28(37)21(16)11-22(23)32-27(34)24-9-17-4-3-5-25(38-2)26(17)36(24)15-20-10-19(13-30)33-39-20/h3-5,8-11,18H,6-7,12,14-15,31H2,1-2H3/t18-/m1/s1
• InChIKey: FFVPIMCRNBXAHR-GOSISDBHSA-N
• XLogP: 3.41
• TPSA: 128.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-7-methoxyindol-1-yl]methyl]-1,2-oxazole-3-carbonitrile?

The IUPAC name of 5-[[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-7-methoxyindol-1-yl]methyl]-1,2-oxazole-3-carbonitrile (CID 170604249) is 5-[[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-7-methoxyindol-1-yl]methyl]-1,2-oxazole-3-carbonitrile.

What is the SMILES notation for 5-[[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-7-methoxyindol-1-yl]methyl]-1,2-oxazole-3-carbonitrile?

The canonical SMILES for 5-[[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-7-methoxyindol-1-yl]methyl]-1,2-oxazole-3-carbonitrile is COc1cccc2cc(-c3nc4cc5c(cc4n3C)CCN(C[C@H](N)CF)C5=O)n(Cc3cc(C#N)no3)c12.

What is the InChIKey of 5-[[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-7-methoxyindol-1-yl]methyl]-1,2-oxazole-3-carbonitrile?

The InChIKey is FFVPIMCRNBXAHR-GOSISDBHSA-N. The full InChI is InChI=1S/C28H26FN7O3/c1-34-23-8-16-6-7-35(14-18(31)12-29)28(37)21(16)11-22(23)32-27(34)24-9-17-4-3-5-25(38-2)26(17)36(24)15-20-10-19(13-30)33-39-20/h3-5,8-11,18H,6-7,12,14-15,31H2,1-2H3/t18-/m1/s1.

What are the key properties of 5-[[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-7-methoxyindol-1-yl]methyl]-1,2-oxazole-3-carbonitrile?

5-[[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-7-methoxyindol-1-yl]methyl]-1,2-oxazole-3-carbonitrile has a molecular weight of 527.56 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-7-methoxyindol-1-yl]methyl]-1,2-oxazole-3-carbonitrile is sourced from PubChem (CID 170604249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).