2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]-3H-isoindol-1-one

C28H28FN3O2 — CID 46278362

IUPAC2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]-3H-isoindol-1-one
SMILESCc1ccc(C(CC(=O)N2CCN(c3ccccc3F)CC2)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C28H28FN3O2/c1-20-10-12-21(13-11-20)26(32-19-22-6-2-3-7-23(22)28(32)34)18-27(33)31-16-14-30(15-17-31)25-9-5-4-8-24(25)29/h2-13,26H,14-19H2,1H3
InChIKeyOZECWWCWOCQRDS-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.57
Rot. Bonds5

About 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]-3H-isoindol-1-one

2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]-3H-isoindol-1-one (PubChem CID 46278362) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]-3H-isoindol-1-one
PubChem CID46278362
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]-3H-isoindol-1-one
SMILESCc1ccc(C(CC(=O)N2CCN(c3ccccc3F)CC2)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C28H28FN3O2/c1-20-10-12-21(13-11-20)26(32-19-22-6-2-3-7-23(22)28(32)34)18-27(33)31-16-14-30(15-17-31)25-9-5-4-8-24(25)29/h2-13,26H,14-19H2,1H3
InChIKeyOZECWWCWOCQRDS-UHFFFAOYSA-N
XLogP4.57
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S)-1-(4-methylphenyl)-3-oxo-3-(4-propylpiperazin-1-yl)propyl]-3H-isoindol-1-one
CID 92723113
2-[(1R)-3-oxo-3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one
CID 92691189
(3S)-N,N-diethyl-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92706318
2-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-3H-isoindol-1-one
CID 46278125
(3S)-N-(2-methoxyethyl)-3-(4-methylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92723115
N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277980
(3R)-3-(4-methylphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 92723130
2-[(1S)-3-(4-ethylpiperazin-1-yl)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one
CID 92691248
N-(2-ethoxyphenyl)-3-(4-methylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278356
N-(3-chloro-2-methylphenyl)-3-(4-methylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278332
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 110297247
2-[(1R)-1-(3,4-dimethoxyphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one
CID 92691087

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]-3H-isoindol-1-one?
The IUPAC name of 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]-3H-isoindol-1-one (CID 46278362) is 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]-3H-isoindol-1-one is Cc1ccc(C(CC(=O)N2CCN(c3ccccc3F)CC2)N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]-3H-isoindol-1-one?
The InChIKey is OZECWWCWOCQRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-20-10-12-21(13-11-20)26(32-19-22-6-2-3-7-23(22)28(32)34)18-27(33)31-16-14-30(15-17-31)25-9-5-4-8-24(25)29/h2-13,26H,14-19H2,1H3.
What are the key properties of 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]-3H-isoindol-1-one?
2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]-3H-isoindol-1-one has a molecular weight of 457.55 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]-3H-isoindol-1-one is sourced from PubChem (CID 46278362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).