5-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride

C22H30ClF2N3O4 — CID 69075403

IUPAC5-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
SMILESCOc1ccc(F)cc1N1CCN(CCCN2C(=O)C3CC(O)C(F)CC3C2=O)CC1.Cl
InChIInChI=1S/C22H29F2N3O4.ClH/c1-31-20-4-3-14(23)11-18(20)26-9-7-25(8-10-26)5-2-6-27-21(29)15-12-17(24)19(28)13-16(15)22(27)30;/h3-4,11,15-17,19,28H,2,5-10,12-13H2,1H3;1H
InChIKeyHAYKKIBRMVGYRP-UHFFFAOYSA-N
MW473.95 g/mol
LogP1.86
Rot. Bonds6

About 5-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride

5-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride (PubChem CID 69075403) has the molecular formula C22H30ClF2N3O4 and a molecular weight of 473.95 g/mol. Its IUPAC name is 5-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name5-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
PubChem CID69075403
Molecular FormulaC22H30ClF2N3O4
Molecular Weight473.95 g/mol
Exact Mass473.19
IUPAC Name5-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
SMILESCOc1ccc(F)cc1N1CCN(CCCN2C(=O)C3CC(O)C(F)CC3C2=O)CC1.Cl
InChIInChI=1S/C22H29F2N3O4.ClH/c1-31-20-4-3-14(23)11-18(20)26-9-7-25(8-10-26)5-2-6-27-21(29)15-12-17(24)19(28)13-16(15)22(27)30;/h3-4,11,15-17,19,28H,2,5-10,12-13H2,1H3;1H
InChIKeyHAYKKIBRMVGYRP-UHFFFAOYSA-N
XLogP1.86
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.95
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride 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

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
but-2-enedioic 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
CID 69407712
1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 11440314
3-(cyclopropylmethylamino)-1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione;hydrochloride
CID 69439841
3-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride
CID 69079694
(Z)-but-2-enedioic acid;2-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 15985844
[6-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] dihydrogen phosphate
CID 15985598
1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3,4-trimethylpyrrolidine-2,5-dione
CID 11502029
2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-5-fluoro-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11691378
but-2-enedioic acid;2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 69408070
[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
butanedioic acid;5-fluoro-6-hydroxy-2-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 15985805

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride?
The IUPAC name of 5-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride (CID 69075403) is 5-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 5-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride?
The canonical SMILES for 5-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride is COc1ccc(F)cc1N1CCN(CCCN2C(=O)C3CC(O)C(F)CC3C2=O)CC1.Cl.
What is the InChIKey of 5-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride?
The InChIKey is HAYKKIBRMVGYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N3O4.ClH/c1-31-20-4-3-14(23)11-18(20)26-9-7-25(8-10-26)5-2-6-27-21(29)15-12-17(24)19(28)13-16(15)22(27)30;/h3-4,11,15-17,19,28H,2,5-10,12-13H2,1H3;1H.
What are the key properties of 5-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride?
5-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride has a molecular weight of 473.95 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 69075403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).