2-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-4,10-diphenylindeno[1,2-f]isoindole-1,3,9-trione

C41H34FN3O3 — CID 73349267

IUPAC2-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-4,10-diphenylindeno[1,2-f]isoindole-1,3,9-trione
SMILESO=c1c2ccccc2c2c(-c3ccccc3)c3c(=O)n(CCCCN4CCN(c5ccccc5F)CC4)c(=O)c3c(-c3ccccc3)c12
InChIInChI=1S/C41H34FN3O3/c42-31-19-9-10-20-32(31)44-25-23-43(24-26-44)21-11-12-22-45-40(47)37-33(27-13-3-1-4-14-27)35-29-17-7-8-18-30(29)39(46)36(35)34(38(37)41(45)48)28-15-5-2-6-16-28/h1-10,13-20H,11-12,21-26H2
InChIKeyQWWOOJDKMCPGRW-UHFFFAOYSA-N
MW635.74 g/mol
LogP6.98
Rot. Bonds8

About 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-4,10-diphenylindeno[1,2-f]isoindole-1,3,9-trione

2-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-4,10-diphenylindeno[1,2-f]isoindole-1,3,9-trione (PubChem CID 73349267) has the molecular formula C41H34FN3O3 and a molecular weight of 635.74 g/mol. Its IUPAC name is 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-4,10-diphenylindeno[1,2-f]isoindole-1,3,9-trione.

Molecular Properties

Compound Name2-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-4,10-diphenylindeno[1,2-f]isoindole-1,3,9-trione
PubChem CID73349267
Molecular FormulaC41H34FN3O3
Molecular Weight635.74 g/mol
Exact Mass635.26
IUPAC Name2-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-4,10-diphenylindeno[1,2-f]isoindole-1,3,9-trione
SMILESO=c1c2ccccc2c2c(-c3ccccc3)c3c(=O)n(CCCCN4CCN(c5ccccc5F)CC4)c(=O)c3c(-c3ccccc3)c12
InChIInChI=1S/C41H34FN3O3/c42-31-19-9-10-20-32(31)44-25-23-43(24-26-44)21-11-12-22-45-40(47)37-33(27-13-3-1-4-14-27)35-29-17-7-8-18-30(29)39(46)36(35)34(38(37)41(45)48)28-15-5-2-6-16-28/h1-10,13-20H,11-12,21-26H2
InChIKeyQWWOOJDKMCPGRW-UHFFFAOYSA-N
XLogP6.98
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.74
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-benzylpiperazin-1-yl)carbonyl]-2-(4-methylphenyl)-1H-isoindole-1,3(2H)-dione
CID 1263068
5-(4-(2-Fluorophenyl)piperazine-1-carbonyl)-2-(p-tolyl)isoindoline-1,3-dione
CID 1263070
2-[[4-[2-(4-Phenylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione
CID 85469698
2-[[4-[2-[4-(2,4-Difluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
CID 85469755
2-[[4-[2-[4-(4-Acetylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
CID 85469809
2-[[4-[2-[4-(2-Fluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
CID 85469871
2-[[4-[2-[4-[2-(Trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
CID 85469873
2-[[4-[2-[4-[4-(Trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
CID 85469931
2-[[4-[2-[4-(4-Fluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
CID 85469934
5-(4-(2,3-Dimethylphenyl)piperazine-1-carbonyl)-2-(p-tolyl)isoindoline-1,3-dione
CID 991788
5-{[4-(3,4-dimethylphenyl)-1-piperazinyl]carbonyl}-2-(4-methylphenyl)-1H-isoindole-1,3(2H)-dione
CID 991836
4,10-Diphenyl-2-[4-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butyl]indeno[1,2-f]isoindole-1,3,9-trione
CID 73346234

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-4,10-diphenylindeno[1,2-f]isoindole-1,3,9-trione?
The IUPAC name of 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-4,10-diphenylindeno[1,2-f]isoindole-1,3,9-trione (CID 73349267) is 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-4,10-diphenylindeno[1,2-f]isoindole-1,3,9-trione.
What is the SMILES notation for 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-4,10-diphenylindeno[1,2-f]isoindole-1,3,9-trione?
The canonical SMILES for 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-4,10-diphenylindeno[1,2-f]isoindole-1,3,9-trione is O=c1c2ccccc2c2c(-c3ccccc3)c3c(=O)n(CCCCN4CCN(c5ccccc5F)CC4)c(=O)c3c(-c3ccccc3)c12.
What is the InChIKey of 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-4,10-diphenylindeno[1,2-f]isoindole-1,3,9-trione?
The InChIKey is QWWOOJDKMCPGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34FN3O3/c42-31-19-9-10-20-32(31)44-25-23-43(24-26-44)21-11-12-22-45-40(47)37-33(27-13-3-1-4-14-27)35-29-17-7-8-18-30(29)39(46)36(35)34(38(37)41(45)48)28-15-5-2-6-16-28/h1-10,13-20H,11-12,21-26H2.
What are the key properties of 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-4,10-diphenylindeno[1,2-f]isoindole-1,3,9-trione?
2-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-4,10-diphenylindeno[1,2-f]isoindole-1,3,9-trione has a molecular weight of 635.74 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-4,10-diphenylindeno[1,2-f]isoindole-1,3,9-trione is sourced from PubChem (CID 73349267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).