7-(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

C22H20FN5O2 — CID 58575379

About 7-(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

7-(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (PubChem CID 58575379) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 7-(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.

Molecular Properties

• Compound Name: 7-(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
• PubChem CID: 58575379
• Molecular Formula: C22H20FN5O2
• Molecular Weight: 405.43 g/mol
• Exact Mass: 405.16
• IUPAC Name: 7-(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
• SMILES: CCCc1nnc2c(=O)[nH]c3cc(C(=O)N4CCc5c(F)cccc5C4)ccc3n12
• InChI: InChI=1S/C22H20FN5O2/c1-2-4-19-25-26-20-21(29)24-17-11-13(7-8-18(17)28(19)20)22(30)27-10-9-15-14(12-27)5-3-6-16(15)23/h3,5-8,11H,2,4,9-10,12H2,1H3,(H,24,29)
• InChIKey: BYHWNHNYHAVZEU-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.43
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?

The IUPAC name of 7-(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (CID 58575379) is 7-(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.

What is the SMILES notation for 7-(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?

The canonical SMILES for 7-(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is CCCc1nnc2c(=O)[nH]c3cc(C(=O)N4CCc5c(F)cccc5C4)ccc3n12.

What is the InChIKey of 7-(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?

The InChIKey is BYHWNHNYHAVZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-2-4-19-25-26-20-21(29)24-17-11-13(7-8-18(17)28(19)20)22(30)27-10-9-15-14(12-27)5-3-6-16(15)23/h3,5-8,11H,2,4,9-10,12H2,1H3,(H,24,29).

What are the key properties of 7-(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?

7-(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one has a molecular weight of 405.43 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is sourced from PubChem (CID 58575379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).