6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one

C30H32FN7O3 — CID 170604228

About 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one

6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one (PubChem CID 170604228) has the molecular formula C30H32FN7O3 and a molecular weight of 557.63 g/mol. Its IUPAC name is 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one.

Molecular Properties

• Compound Name: 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
• PubChem CID: 170604228
• Molecular Formula: C30H32FN7O3
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.26
• IUPAC Name: 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
• SMILES: Cc1nnc(COc2cccc3cc(-c4nc5cc6c(cc5n4C)CCN(C[C@H](N)CF)C6=O)n(CC4CC4)c23)o1
• InChI: InChI=1S/C30H32FN7O3/c1-17-34-35-27(41-17)16-40-26-5-3-4-20-11-25(38(28(20)26)14-18-6-7-18)29-33-23-12-22-19(10-24(23)36(29)2)8-9-37(30(22)39)15-21(32)13-31/h3-5,10-12,18,21H,6-9,13-16,32H2,1-2H3/t21-/m1/s1
• InChIKey: PAFUNVRYJZIYIR-OAQYLSRUSA-N
• XLogP: 4.17
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?

The IUPAC name of 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one (CID 170604228) is 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one.

What is the SMILES notation for 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?

The canonical SMILES for 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one is Cc1nnc(COc2cccc3cc(-c4nc5cc6c(cc5n4C)CCN(C[C@H](N)CF)C6=O)n(CC4CC4)c23)o1.

What is the InChIKey of 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?

The InChIKey is PAFUNVRYJZIYIR-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H32FN7O3/c1-17-34-35-27(41-17)16-40-26-5-3-4-20-11-25(38(28(20)26)14-18-6-7-18)29-33-23-12-22-19(10-24(23)36(29)2)8-9-37(30(22)39)15-21(32)13-31/h3-5,10-12,18,21H,6-9,13-16,32H2,1-2H3/t21-/m1/s1.

What are the key properties of 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?

6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one has a molecular weight of 557.63 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 170604228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).