4-[3-[[(1-amino-2H-isoindol-5-yl)amino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-oxazole-5-carboxylic acid

C24H22FN7O7 — CID 136614028

About 4-[3-[[(1-amino-2H-isoindol-5-yl)amino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-oxazole-5-carboxylic acid

4-[3-[[(1-amino-2H-isoindol-5-yl)amino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-oxazole-5-carboxylic acid (PubChem CID 136614028) has the molecular formula C24H22FN7O7 and a molecular weight of 539.48 g/mol. Its IUPAC name is 4-[3-[[(1-amino-2H-isoindol-5-yl)amino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-oxazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[[(1-amino-2H-isoindol-5-yl)amino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-oxazole-5-carboxylic acid
• PubChem CID: 136614028
• Molecular Formula: C24H22FN7O7
• Molecular Weight: 539.48 g/mol
• Exact Mass: 539.16
• IUPAC Name: 4-[3-[[(1-amino-2H-isoindol-5-yl)amino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-oxazole-5-carboxylic acid
• SMILES: COc1cc(OCCO)c(F)c(C(Nc2ccc3c(N)[nH]cc3c2)c2nn(-c3ncoc3C(=O)O)c(=O)[nH]2)c1
• InChI: InChI=1S/C24H22FN7O7/c1-37-13-7-15(17(25)16(8-13)38-5-4-33)18(29-12-2-3-14-11(6-12)9-27-20(14)26)21-30-24(36)32(31-21)22-19(23(34)35)39-10-28-22/h2-3,6-10,18,27,29,33H,4-5,26H2,1H3,(H,34,35)(H,30,31,36)
• InChIKey: FBUHPUJXDRWOJB-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 206.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	539.48
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(1-amino-2H-isoindol-5-yl)amino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-oxazole-5-carboxylic acid?

The IUPAC name of 4-[3-[[(1-amino-2H-isoindol-5-yl)amino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-oxazole-5-carboxylic acid (CID 136614028) is 4-[3-[[(1-amino-2H-isoindol-5-yl)amino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-oxazole-5-carboxylic acid.

What is the SMILES notation for 4-[3-[[(1-amino-2H-isoindol-5-yl)amino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-oxazole-5-carboxylic acid?

The canonical SMILES for 4-[3-[[(1-amino-2H-isoindol-5-yl)amino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-oxazole-5-carboxylic acid is COc1cc(OCCO)c(F)c(C(Nc2ccc3c(N)[nH]cc3c2)c2nn(-c3ncoc3C(=O)O)c(=O)[nH]2)c1.

What is the InChIKey of 4-[3-[[(1-amino-2H-isoindol-5-yl)amino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-oxazole-5-carboxylic acid?

The InChIKey is FBUHPUJXDRWOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O7/c1-37-13-7-15(17(25)16(8-13)38-5-4-33)18(29-12-2-3-14-11(6-12)9-27-20(14)26)21-30-24(36)32(31-21)22-19(23(34)35)39-10-28-22/h2-3,6-10,18,27,29,33H,4-5,26H2,1H3,(H,34,35)(H,30,31,36).

What are the key properties of 4-[3-[[(1-amino-2H-isoindol-5-yl)amino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-oxazole-5-carboxylic acid?

4-[3-[[(1-amino-2H-isoindol-5-yl)amino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-oxazole-5-carboxylic acid has a molecular weight of 539.48 g/mol, XLogP of 2.03, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[(1-amino-2H-isoindol-5-yl)amino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 136614028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).