1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propan-2-one

C24H30FN3O4 — CID 90982561

IUPAC1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propan-2-one
SMILESCC(C)Oc1cc(F)ccc1N1CCN(CC(=O)Cn2c(O)c3c(c2O)CC=CC3)CC1
InChIInChI=1S/C24H30FN3O4/c1-16(2)32-22-13-17(25)7-8-21(22)27-11-9-26(10-12-27)14-18(29)15-28-23(30)19-5-3-4-6-20(19)24(28)31/h3-4,7-8,13,16,30-31H,5-6,9-12,14-15H2,1-2H3
InChIKeyXWQDRVNKCPNBAC-UHFFFAOYSA-N
MW443.52 g/mol
LogP2.87
Rot. Bonds7

About 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propan-2-one

1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propan-2-one (PubChem CID 90982561) has the molecular formula C24H30FN3O4 and a molecular weight of 443.52 g/mol. Its IUPAC name is 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propan-2-one
PubChem CID90982561
Molecular FormulaC24H30FN3O4
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC Name1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propan-2-one
SMILESCC(C)Oc1cc(F)ccc1N1CCN(CC(=O)Cn2c(O)c3c(c2O)CC=CC3)CC1
InChIInChI=1S/C24H30FN3O4/c1-16(2)32-22-13-17(25)7-8-21(22)27-11-9-26(10-12-27)14-18(29)15-28-23(30)19-5-3-4-6-20(19)24(28)31/h3-4,7-8,13,16,30-31H,5-6,9-12,14-15H2,1-2H3
InChIKeyXWQDRVNKCPNBAC-UHFFFAOYSA-N
XLogP2.87
TPSA78.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]pyrrole-2,5-diol
CID 53781153
2-[3-[4-(2-Propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 91051361
6-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 54119898
[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
1-[3-[4-(3-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 90692423
3-[Cyclopropyl(methyl)amino]-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
CID 90694357
1-[3-[4-(5-Fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 90695681
1-[3-[4-(5-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol
CID 90696305
3-(Cyclopropylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
CID 90715106
3-(Cyclobutylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
CID 90724070
1-[3-[4-(2-Propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol
CID 90728608
1-[3-[4-(2-Cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-[(cyclopropylamino)methyl]pyrrole-2,5-diol
CID 90729601

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propan-2-one?
The IUPAC name of 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propan-2-one (CID 90982561) is 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propan-2-one.
What is the SMILES notation for 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propan-2-one?
The canonical SMILES for 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propan-2-one is CC(C)Oc1cc(F)ccc1N1CCN(CC(=O)Cn2c(O)c3c(c2O)CC=CC3)CC1.
What is the InChIKey of 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propan-2-one?
The InChIKey is XWQDRVNKCPNBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O4/c1-16(2)32-22-13-17(25)7-8-21(22)27-11-9-26(10-12-27)14-18(29)15-28-23(30)19-5-3-4-6-20(19)24(28)31/h3-4,7-8,13,16,30-31H,5-6,9-12,14-15H2,1-2H3.
What are the key properties of 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propan-2-one?
1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propan-2-one has a molecular weight of 443.52 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propan-2-one is sourced from PubChem (CID 90982561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).