2-[6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione

C25H27ClFN3O3 — CID 19329359

IUPAC2-[6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
SMILESO=C(CCCCCN1C(=O)c2ccccc2C1=O)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C25H27ClFN3O3/c26-21-9-6-10-22(27)20(21)17-28-13-15-29(16-14-28)23(31)11-2-1-5-12-30-24(32)18-7-3-4-8-19(18)25(30)33/h3-4,6-10H,1-2,5,11-17H2
InChIKeyARTYTFBFUDITGL-UHFFFAOYSA-N
MW471.96 g/mol
LogP3.98
Rot. Bonds8

About 2-[6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione

2-[6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione (PubChem CID 19329359) has the molecular formula C25H27ClFN3O3 and a molecular weight of 471.96 g/mol. Its IUPAC name is 2-[6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
PubChem CID19329359
Molecular FormulaC25H27ClFN3O3
Molecular Weight471.96 g/mol
Exact Mass471.17
IUPAC Name2-[6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
SMILESO=C(CCCCCN1C(=O)c2ccccc2C1=O)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C25H27ClFN3O3/c26-21-9-6-10-22(27)20(21)17-28-13-15-29(16-14-28)23(31)11-2-1-5-12-30-24(32)18-7-3-4-8-19(18)25(30)33/h3-4,6-10H,1-2,5,11-17H2
InChIKeyARTYTFBFUDITGL-UHFFFAOYSA-N
XLogP3.98
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 19325444
2-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 60622977
2-[11-(4-benzylpiperazin-1-yl)-11-oxoundecyl]isoindole-1,3-dione
CID 3365710
1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483079
2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108534445
2-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 19572432
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
2-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 8641971
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 19396588
2-(6-morpholin-4-yl-6-oxohexyl)isoindole-1,3-dione
CID 3620620
2-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 2810274
2-[3-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568447

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione (CID 19329359) is 2-[6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione is O=C(CCCCCN1C(=O)c2ccccc2C1=O)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 2-[6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione?
The InChIKey is ARTYTFBFUDITGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O3/c26-21-9-6-10-22(27)20(21)17-28-13-15-29(16-14-28)23(31)11-2-1-5-12-30-24(32)18-7-3-4-8-19(18)25(30)33/h3-4,6-10H,1-2,5,11-17H2.
What are the key properties of 2-[6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione?
2-[6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione has a molecular weight of 471.96 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione is sourced from PubChem (CID 19329359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).