5-[2-(3-fluorophenyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride

C20H19ClFN3O3 — CID 120738086

IUPAC5-[2-(3-fluorophenyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride
SMILESCN1C(=O)c2ccc(C(=O)N3CCNCC3c3cccc(F)c3)cc2C1=O.Cl
InChIInChI=1S/C20H18FN3O3.ClH/c1-23-19(26)15-6-5-13(10-16(15)20(23)27)18(25)24-8-7-22-11-17(24)12-3-2-4-14(21)9-12;/h2-6,9-10,17,22H,7-8,11H2,1H3;1H
InChIKeyOCSYAUOCVOBQNY-UHFFFAOYSA-N
MW403.84 g/mol
LogP2.26
Rot. Bonds2

About 5-[2-(3-fluorophenyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride

5-[2-(3-fluorophenyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride (PubChem CID 120738086) has the molecular formula C20H19ClFN3O3 and a molecular weight of 403.84 g/mol. Its IUPAC name is 5-[2-(3-fluorophenyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name5-[2-(3-fluorophenyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride
PubChem CID120738086
Molecular FormulaC20H19ClFN3O3
Molecular Weight403.84 g/mol
Exact Mass403.11
IUPAC Name5-[2-(3-fluorophenyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride
SMILESCN1C(=O)c2ccc(C(=O)N3CCNCC3c3cccc(F)c3)cc2C1=O.Cl
InChIInChI=1S/C20H18FN3O3.ClH/c1-23-19(26)15-6-5-13(10-16(15)20(23)27)18(25)24-8-7-22-11-17(24)12-3-2-4-14(21)9-12;/h2-6,9-10,17,22H,7-8,11H2,1H3;1H
InChIKeyOCSYAUOCVOBQNY-UHFFFAOYSA-N
XLogP2.26
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone;hydrochloride
CID 120737441
[2-(3-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 120737442
(3,4-dimethylphenyl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone;hydrochloride
CID 120737461
1-[4-[2-(3-fluorophenyl)piperazine-1-carbonyl]phenyl]propan-1-one;hydrochloride
CID 120736893
[2-(3-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 120737064
[2-(3-fluorophenyl)piperazin-1-yl]-thiophen-3-ylmethanone;hydrochloride
CID 120736351
2,3-dihydro-1H-inden-5-yl-[2-(3-fluorophenyl)piperazin-1-yl]methanone
CID 120737068
1-[4-[2-(3-fluorophenyl)piperazine-1-carbonyl]phenyl]imidazolidin-2-one;hydrochloride
CID 120736657
3-[2-(3-fluorophenyl)piperazine-1-carbonyl]-N,N-dimethylbenzamide
CID 120737949
(3-fluorophenyl)-[(2R)-2-phenylpiperazin-1-yl]methanone
CID 94997806
N,N-diethyl-4-[2-(3-fluorophenyl)piperazine-1-carbonyl]benzamide;hydrochloride
CID 120736229
[2-(3-fluorophenyl)piperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone;hydrochloride
CID 120736705

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-fluorophenyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride?
The IUPAC name of 5-[2-(3-fluorophenyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride (CID 120738086) is 5-[2-(3-fluorophenyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 5-[2-(3-fluorophenyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride?
The canonical SMILES for 5-[2-(3-fluorophenyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride is CN1C(=O)c2ccc(C(=O)N3CCNCC3c3cccc(F)c3)cc2C1=O.Cl.
What is the InChIKey of 5-[2-(3-fluorophenyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride?
The InChIKey is OCSYAUOCVOBQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3.ClH/c1-23-19(26)15-6-5-13(10-16(15)20(23)27)18(25)24-8-7-22-11-17(24)12-3-2-4-14(21)9-12;/h2-6,9-10,17,22H,7-8,11H2,1H3;1H.
What are the key properties of 5-[2-(3-fluorophenyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride?
5-[2-(3-fluorophenyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride has a molecular weight of 403.84 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-fluorophenyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 120738086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).