[2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-6-fluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] dihydrogen phosphate

C26H36F2N3O7P — CID 15985660

IUPAC[2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-6-fluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] dihydrogen phosphate
SMILESO=C1C2CC(F)C(OP(=O)(O)O)CC2C(=O)N1CCCN1CCN(c2cc(F)ccc2OC2CCCC2)CC1
InChIInChI=1S/C26H36F2N3O7P/c27-17-6-7-23(37-18-4-1-2-5-18)22(14-17)30-12-10-29(11-13-30)8-3-9-31-25(32)19-15-21(28)24(38-39(34,35)36)16-20(19)26(31)33/h6-7,14,18-21,24H,1-5,8-13,15-16H2,(H2,34,35,36)
InChIKeyDXGWRJRMGMFZEQ-UHFFFAOYSA-N
MW571.56 g/mol
LogP2.87
Rot. Bonds9

About [2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-6-fluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] dihydrogen phosphate

[2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-6-fluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] dihydrogen phosphate (PubChem CID 15985660) has the molecular formula C26H36F2N3O7P and a molecular weight of 571.56 g/mol. Its IUPAC name is [2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-6-fluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-6-fluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] dihydrogen phosphate
PubChem CID15985660
Molecular FormulaC26H36F2N3O7P
Molecular Weight571.56 g/mol
Exact Mass571.23
IUPAC Name[2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-6-fluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] dihydrogen phosphate
SMILESO=C1C2CC(F)C(OP(=O)(O)O)CC2C(=O)N1CCCN1CCN(c2cc(F)ccc2OC2CCCC2)CC1
InChIInChI=1S/C26H36F2N3O7P/c27-17-6-7-23(37-18-4-1-2-5-18)22(14-17)30-12-10-29(11-13-30)8-3-9-31-25(32)19-15-21(28)24(38-39(34,35)36)16-20(19)26(31)33/h6-7,14,18-21,24H,1-5,8-13,15-16H2,(H2,34,35,36)
InChIKeyDXGWRJRMGMFZEQ-UHFFFAOYSA-N
XLogP2.87
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.56
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-6-fluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-6-fluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] dihydrogen phosphate?
The IUPAC name of [2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-6-fluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] dihydrogen phosphate (CID 15985660) is [2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-6-fluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] dihydrogen phosphate.
What is the SMILES notation for [2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-6-fluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] dihydrogen phosphate?
The canonical SMILES for [2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-6-fluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] dihydrogen phosphate is O=C1C2CC(F)C(OP(=O)(O)O)CC2C(=O)N1CCCN1CCN(c2cc(F)ccc2OC2CCCC2)CC1.
What is the InChIKey of [2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-6-fluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] dihydrogen phosphate?
The InChIKey is DXGWRJRMGMFZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2N3O7P/c27-17-6-7-23(37-18-4-1-2-5-18)22(14-17)30-12-10-29(11-13-30)8-3-9-31-25(32)19-15-21(28)24(38-39(34,35)36)16-20(19)26(31)33/h6-7,14,18-21,24H,1-5,8-13,15-16H2,(H2,34,35,36).
What are the key properties of [2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-6-fluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] dihydrogen phosphate?
[2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-6-fluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] dihydrogen phosphate has a molecular weight of 571.56 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-6-fluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] dihydrogen phosphate is sourced from PubChem (CID 15985660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).