4-[[(1R)-6-(2-diazenylethoxy)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid

C24H24FN5O5S — CID 134372617

About 4-[[(1R)-6-(2-diazenylethoxy)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid

4-[[(1R)-6-(2-diazenylethoxy)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid (PubChem CID 134372617) has the molecular formula C24H24FN5O5S and a molecular weight of 513.55 g/mol. Its IUPAC name is 4-[[(1R)-6-(2-diazenylethoxy)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[[(1R)-6-(2-diazenylethoxy)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid
• PubChem CID: 134372617
• Molecular Formula: C24H24FN5O5S
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.15
• IUPAC Name: 4-[[(1R)-6-(2-diazenylethoxy)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid
• SMILES: [H]/N=N/CCOc1cc2c(cc1Oc1ccc(C(=O)O)c(F)c1)[C@@](C)(CC(=O)Nc1nccs1)NCC2
• InChI: InChI=1S/C24H24FN5O5S/c1-24(13-21(31)30-23-27-7-9-36-23)17-12-20(35-15-2-3-16(22(32)33)18(25)11-15)19(34-8-6-29-26)10-14(17)4-5-28-24/h2-3,7,9-12,26,28H,4-6,8,13H2,1H3,(H,32,33)(H,27,30,31)/b29-26+/t24-/m1/s1
• InChIKey: UHRHPFWFQGHPGT-WCWATDFMSA-N
• XLogP: 4.57
• TPSA: 145.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-6-(2-diazenylethoxy)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid?

The IUPAC name of 4-[[(1R)-6-(2-diazenylethoxy)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid (CID 134372617) is 4-[[(1R)-6-(2-diazenylethoxy)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid.

What is the SMILES notation for 4-[[(1R)-6-(2-diazenylethoxy)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid?

The canonical SMILES for 4-[[(1R)-6-(2-diazenylethoxy)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid is [H]/N=N/CCOc1cc2c(cc1Oc1ccc(C(=O)O)c(F)c1)[C@@](C)(CC(=O)Nc1nccs1)NCC2.

What is the InChIKey of 4-[[(1R)-6-(2-diazenylethoxy)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid?

The InChIKey is UHRHPFWFQGHPGT-WCWATDFMSA-N. The full InChI is InChI=1S/C24H24FN5O5S/c1-24(13-21(31)30-23-27-7-9-36-23)17-12-20(35-15-2-3-16(22(32)33)18(25)11-15)19(34-8-6-29-26)10-14(17)4-5-28-24/h2-3,7,9-12,26,28H,4-6,8,13H2,1H3,(H,32,33)(H,27,30,31)/b29-26+/t24-/m1/s1.

What are the key properties of 4-[[(1R)-6-(2-diazenylethoxy)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid?

4-[[(1R)-6-(2-diazenylethoxy)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid has a molecular weight of 513.55 g/mol, XLogP of 4.57, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-6-(2-diazenylethoxy)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid is sourced from PubChem (CID 134372617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).