6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(furan-3-ylmethyl)-7-methoxyindol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one

C28H28FN5O3 — CID 170603958

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

6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(furan-3-ylmethyl)-7-methoxyindol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one (PubChem CID 170603958) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(furan-3-ylmethyl)-7-methoxyindol-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-(furan-3-ylmethyl)-7-methoxyindol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
• PubChem CID: 170603958
• Molecular Formula: C28H28FN5O3
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.22
• IUPAC Name: 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(furan-3-ylmethyl)-7-methoxyindol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
• SMILES: COc1cccc2cc(-c3nc4cc5c(cc4n3C)CCN(C[C@H](N)CF)C5=O)n(Cc3ccoc3)c12
• InChI: InChI=1S/C28H28FN5O3/c1-32-23-10-18-6-8-33(15-20(30)13-29)28(35)21(18)12-22(23)31-27(32)24-11-19-4-3-5-25(36-2)26(19)34(24)14-17-7-9-37-16-17/h3-5,7,9-12,16,20H,6,8,13-15,30H2,1-2H3/t20-/m1/s1
• InChIKey: HRQDRDHLDJDNKO-HXUWFJFHSA-N
• XLogP: 4.14
• TPSA: 91.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(furan-3-ylmethyl)-7-methoxyindol-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-(furan-3-ylmethyl)-7-methoxyindol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one (CID 170603958) is 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(furan-3-ylmethyl)-7-methoxyindol-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-(furan-3-ylmethyl)-7-methoxyindol-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-(furan-3-ylmethyl)-7-methoxyindol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one is COc1cccc2cc(-c3nc4cc5c(cc4n3C)CCN(C[C@H](N)CF)C5=O)n(Cc3ccoc3)c12.

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

The InChIKey is HRQDRDHLDJDNKO-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-32-23-10-18-6-8-33(15-20(30)13-29)28(35)21(18)12-22(23)31-27(32)24-11-19-4-3-5-25(36-2)26(19)34(24)14-17-7-9-37-16-17/h3-5,7,9-12,16,20H,6,8,13-15,30H2,1-2H3/t20-/m1/s1.

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

6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(furan-3-ylmethyl)-7-methoxyindol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one has a molecular weight of 501.56 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(furan-3-ylmethyl)-7-methoxyindol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 170603958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).