2-amino-1-[7-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C25H21FN8O3 — CID 68871395

About 2-amino-1-[7-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-amino-1-[7-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 68871395) has the molecular formula C25H21FN8O3 and a molecular weight of 500.49 g/mol. Its IUPAC name is 2-amino-1-[7-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-amino-1-[7-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• PubChem CID: 68871395
• Molecular Formula: C25H21FN8O3
• Molecular Weight: 500.49 g/mol
• Exact Mass: 500.17
• IUPAC Name: 2-amino-1-[7-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• SMILES: NCC(=O)N1CCc2ccc(-n3c(-c4nonc4N)nc4cnc(Oc5ccc(F)cc5)cc43)cc2C1
• InChI: InChI=1S/C25H21FN8O3/c26-16-2-5-18(6-3-16)36-21-10-20-19(12-29-21)30-25(23-24(28)32-37-31-23)34(20)17-4-1-14-7-8-33(22(35)11-27)13-15(14)9-17/h1-6,9-10,12H,7-8,11,13,27H2,(H2,28,32)
• InChIKey: WVUBCICVIVTQBH-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 151.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.49
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[7-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The IUPAC name of 2-amino-1-[7-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 68871395) is 2-amino-1-[7-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

What is the SMILES notation for 2-amino-1-[7-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The canonical SMILES for 2-amino-1-[7-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is NCC(=O)N1CCc2ccc(-n3c(-c4nonc4N)nc4cnc(Oc5ccc(F)cc5)cc43)cc2C1.

What is the InChIKey of 2-amino-1-[7-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The InChIKey is WVUBCICVIVTQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN8O3/c26-16-2-5-18(6-3-16)36-21-10-20-19(12-29-21)30-25(23-24(28)32-37-31-23)34(20)17-4-1-14-7-8-33(22(35)11-27)13-15(14)9-17/h1-6,9-10,12H,7-8,11,13,27H2,(H2,28,32).

What are the key properties of 2-amino-1-[7-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

2-amino-1-[7-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 500.49 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[7-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-(4-fluorophenoxy)imidazo[4,5-c]pyridin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 68871395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).