[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

C24H35FN3O7P — CID 90798655

IUPAC[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
SMILESCC(C)Oc1ccc(F)cc1N1CCN(CCCn2c(O)c3c(c2O)CC(OP(=O)(O)O)CC3)CC1
InChIInChI=1S/C24H35FN3O7P/c1-16(2)34-22-7-4-17(25)14-21(22)27-12-10-26(11-13-27)8-3-9-28-23(29)19-6-5-18(35-36(31,32)33)15-20(19)24(28)30/h4,7,14,16,18,29-30H,3,5-6,8-13,15H2,1-2H3,(H2,31,32,33)
InChIKeyJDFKYEVFXGTZCY-UHFFFAOYSA-N
MW527.53 g/mol
LogP3.00
Rot. Bonds9

About [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

[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 90798655) has the molecular formula C24H35FN3O7P and a molecular weight of 527.53 g/mol. Its IUPAC name is [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[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 CID90798655
Molecular FormulaC24H35FN3O7P
Molecular Weight527.53 g/mol
Exact Mass527.22
IUPAC Name[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
SMILESCC(C)Oc1ccc(F)cc1N1CCN(CCCn2c(O)c3c(c2O)CC(OP(=O)(O)O)CC3)CC1
InChIInChI=1S/C24H35FN3O7P/c1-16(2)34-22-7-4-17(25)14-21(22)27-12-10-26(11-13-27)8-3-9-28-23(29)19-6-5-18(35-36(31,32)33)15-20(19)24(28)30/h4,7,14,16,18,29-30H,3,5-6,8-13,15H2,1-2H3,(H2,31,32,33)
InChIKeyJDFKYEVFXGTZCY-UHFFFAOYSA-N
XLogP3.00
TPSA127.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.53
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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 [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 90798655) is [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 [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 [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)CC3)CC1.
What is the InChIKey of [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 JDFKYEVFXGTZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN3O7P/c1-16(2)34-22-7-4-17(25)14-21(22)27-12-10-26(11-13-27)8-3-9-28-23(29)19-6-5-18(35-36(31,32)33)15-20(19)24(28)30/h4,7,14,16,18,29-30H,3,5-6,8-13,15H2,1-2H3,(H2,31,32,33).
What are the key properties of [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?
[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 527.53 g/mol, XLogP of 3.00, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 90798655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).