3-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride

C20H27ClFN3O3 — CID 69079694

IUPAC3-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride
SMILESCOc1ccc(F)cc1N1CCN(CCCN2C(=O)C3CC3(C)C2=O)CC1.Cl
InChIInChI=1S/C20H26FN3O3.ClH/c1-20-13-15(20)18(25)24(19(20)26)7-3-6-22-8-10-23(11-9-22)16-12-14(21)4-5-17(16)27-2;/h4-5,12,15H,3,6-11,13H2,1-2H3;1H
InChIKeyJFMIPAFNTZQGEN-UHFFFAOYSA-N
MW411.91 g/mol
LogP2.16
Rot. Bonds6

About 3-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride

3-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride (PubChem CID 69079694) has the molecular formula C20H27ClFN3O3 and a molecular weight of 411.91 g/mol. Its IUPAC name is 3-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride
PubChem CID69079694
Molecular FormulaC20H27ClFN3O3
Molecular Weight411.91 g/mol
Exact Mass411.17
IUPAC Name3-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride
SMILESCOc1ccc(F)cc1N1CCN(CCCN2C(=O)C3CC3(C)C2=O)CC1.Cl
InChIInChI=1S/C20H26FN3O3.ClH/c1-20-13-15(20)18(25)24(19(20)26)7-3-6-22-8-10-23(11-9-22)16-12-14(21)4-5-17(16)27-2;/h4-5,12,15H,3,6-11,13H2,1-2H3;1H
InChIKeyJFMIPAFNTZQGEN-UHFFFAOYSA-N
XLogP2.16
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3,4-trimethylpyrrolidine-2,5-dione
CID 11502029
1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 11440314
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
3-(cyclopropylmethylamino)-1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione;hydrochloride
CID 69439841
1-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 70207167
6-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one
CID 91579538
3,4-diethyl-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrolidine-2,5-dione
CID 69433853
2-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 10692180
6-fluoro-1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3H-indol-2-one
CID 10644504
3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propanenitrile
CID 69080468
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11575967
3-(cyclopropylamino)-1-[3-[4-(2-methoxy-5-methylphenyl)piperazin-1-yl]propyl]-3-methylpyrrolidine-2,5-dione
CID 69433556

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride?
The IUPAC name of 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) is 3-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride.
What is the SMILES notation for 3-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride?
The canonical SMILES for 3-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride is COc1ccc(F)cc1N1CCN(CCCN2C(=O)C3CC3(C)C2=O)CC1.Cl.
What is the InChIKey of 3-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride?
The InChIKey is JFMIPAFNTZQGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3.ClH/c1-20-13-15(20)18(25)24(19(20)26)7-3-6-22-8-10-23(11-9-22)16-12-14(21)4-5-17(16)27-2;/h4-5,12,15H,3,6-11,13H2,1-2H3;1H.
What are the key properties of 3-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride?
3-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride has a molecular weight of 411.91 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride is sourced from PubChem (CID 69079694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).