[6-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate

C24H34F2N3O7P — CID 90687960

About [6-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate

[6-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate (PubChem CID 90687960) has the molecular formula C24H34F2N3O7P and a molecular weight of 545.52 g/mol. Its IUPAC name is [6-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [6-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate
• PubChem CID: 90687960
• Molecular Formula: C24H34F2N3O7P
• Molecular Weight: 545.52 g/mol
• Exact Mass: 545.21
• IUPAC Name: [6-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate
• SMILES: CC(C)Oc1ccc(F)cc1N1CCN(CCCn2c(O)c3c(c2O)CC(OP(=O)(O)O)C(F)C3)CC1
• InChI: InChI=1S/C24H34F2N3O7P/c1-15(2)35-21-5-4-16(25)12-20(21)28-10-8-27(9-11-28)6-3-7-29-23(30)17-13-19(26)22(36-37(32,33)34)14-18(17)24(29)31/h4-5,12,15,19,22,30-31H,3,6-11,13-14H2,1-2H3,(H2,32,33,34)
• InChIKey: NZQMVSOLNMCHIS-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 127.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.52
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate?

The IUPAC name of [6-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate (CID 90687960) is [6-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate.

What is the SMILES notation for [6-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate?

The canonical SMILES for [6-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate is CC(C)Oc1ccc(F)cc1N1CCN(CCCn2c(O)c3c(c2O)CC(OP(=O)(O)O)C(F)C3)CC1.

What is the InChIKey of [6-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate?

The InChIKey is NZQMVSOLNMCHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F2N3O7P/c1-15(2)35-21-5-4-16(25)12-20(21)28-10-8-27(9-11-28)6-3-7-29-23(30)17-13-19(26)22(36-37(32,33)34)14-18(17)24(29)31/h4-5,12,15,19,22,30-31H,3,6-11,13-14H2,1-2H3,(H2,32,33,34).

What are the key properties of [6-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate?

[6-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate has a molecular weight of 545.52 g/mol, XLogP of 2.95, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate is sourced from PubChem (CID 90687960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).