5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;phosphoric acid

C24H36F2N3O8P — CID 69408563

About 5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;phosphoric acid

5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;phosphoric acid (PubChem CID 69408563) has the molecular formula C24H36F2N3O8P and a molecular weight of 563.54 g/mol. Its IUPAC name is 5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;phosphoric acid.

Molecular Properties

• Compound Name: 5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;phosphoric acid
• PubChem CID: 69408563
• Molecular Formula: C24H36F2N3O8P
• Molecular Weight: 563.54 g/mol
• Exact Mass: 563.22
• IUPAC Name: 5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;phosphoric acid
• SMILES: CC(C)Oc1ccc(F)cc1N1CCN(CCCN2C(=O)C3CC(O)C(F)CC3C2=O)CC1.O=P(O)(O)O
• InChI: InChI=1S/C24H33F2N3O4.H3O4P/c1-15(2)33-22-5-4-16(25)12-20(22)28-10-8-27(9-11-28)6-3-7-29-23(31)17-13-19(26)21(30)14-18(17)24(29)32;1-5(2,3)4/h4-5,12,15,17-19,21,30H,3,6-11,13-14H2,1-2H3;(H3,1,2,3,4)
• InChIKey: KTIPLWSFLUTXMU-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 151.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.54
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;phosphoric acid?

The IUPAC name of 5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;phosphoric acid (CID 69408563) is 5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;phosphoric acid.

What is the SMILES notation for 5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;phosphoric acid?

The canonical SMILES for 5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;phosphoric acid is CC(C)Oc1ccc(F)cc1N1CCN(CCCN2C(=O)C3CC(O)C(F)CC3C2=O)CC1.O=P(O)(O)O.

What is the InChIKey of 5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;phosphoric acid?

The InChIKey is KTIPLWSFLUTXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2N3O4.H3O4P/c1-15(2)33-22-5-4-16(25)12-20(22)28-10-8-27(9-11-28)6-3-7-29-23(31)17-13-19(26)21(30)14-18(17)24(29)32;1-5(2,3)4/h4-5,12,15,17-19,21,30H,3,6-11,13-14H2,1-2H3;(H3,1,2,3,4).

What are the key properties of 5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;phosphoric acid?

5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;phosphoric acid has a molecular weight of 563.54 g/mol, XLogP of 1.29, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;phosphoric acid is sourced from PubChem (CID 69408563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).