(3E)-2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]isoindol-1-one

C23H24FN3O2 — CID 68921469

IUPAC(3E)-2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]isoindol-1-one
SMILESCc1cc2c(cc1C)/C(=C\C(=O)N1CCN(C)CC1)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C23H24FN3O2/c1-15-12-19-20(13-16(15)2)23(29)27(18-6-4-17(24)5-7-18)21(19)14-22(28)26-10-8-25(3)9-11-26/h4-7,12-14H,8-11H2,1-3H3/b21-14+
InChIKeyABQVNNFQKQQAAV-KGENOOAVSA-N
MW393.46 g/mol
LogP3.22
Rot. Bonds2

About (3E)-2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]isoindol-1-one

(3E)-2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]isoindol-1-one (PubChem CID 68921469) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is (3E)-2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]isoindol-1-one.

Molecular Properties

Compound Name(3E)-2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]isoindol-1-one
PubChem CID68921469
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC Name(3E)-2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]isoindol-1-one
SMILESCc1cc2c(cc1C)/C(=C\C(=O)N1CCN(C)CC1)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C23H24FN3O2/c1-15-12-19-20(13-16(15)2)23(29)27(18-6-4-17(24)5-7-18)21(19)14-22(28)26-10-8-25(3)9-11-26/h4-7,12-14H,8-11H2,1-3H3/b21-14+
InChIKeyABQVNNFQKQQAAV-KGENOOAVSA-N
XLogP3.22
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E)-2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ML SA1
CID 2880983
2,3-Dihydro-2-phenyl-1H-isoindol-1-one
CID 97035
SF-51
CID 1219451
N-(2,4-Dimethyl-phenyl)-2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-acetamide
CID 2785144
(3~{S})-3-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
CID 9798466
1-(5-(4-phenylpiperazin-1-yl)pentyl)benzo[cd]indol-2(1H)-one
CID 9843889
(2S)-N-[2-(5-fluoro-2,3-dihydro-1H-indol-1-yl)ethyl]-4-methyl-2-[(3-methylphenyl)formamido]pentanamide
CID 11200735
1-(2-(4-(4-Fluorobenzoyl)piperidin-1-yl)ethyl)-3,3-dimethylindolin-2-one hydrochloride
CID 11957576
2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one
CID 11054136
2-[4-(dimethylamino)phenyl]-5-fluoro-3H-isoindol-1-one
CID 25266662
2-[4-(dimethylamino)phenyl]-6-methyl-3H-isoindol-1-one
CID 25266665
2-[4-(dimethylamino)phenyl]-6-fluoro-3H-isoindol-1-one
CID 25266666

Frequently Asked Questions

What is the IUPAC name of (3E)-2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]isoindol-1-one?
The IUPAC name of (3E)-2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]isoindol-1-one (CID 68921469) is (3E)-2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]isoindol-1-one.
What is the SMILES notation for (3E)-2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]isoindol-1-one?
The canonical SMILES for (3E)-2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]isoindol-1-one is Cc1cc2c(cc1C)/C(=C\C(=O)N1CCN(C)CC1)N(c1ccc(F)cc1)C2=O.
What is the InChIKey of (3E)-2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]isoindol-1-one?
The InChIKey is ABQVNNFQKQQAAV-KGENOOAVSA-N. The full InChI is InChI=1S/C23H24FN3O2/c1-15-12-19-20(13-16(15)2)23(29)27(18-6-4-17(24)5-7-18)21(19)14-22(28)26-10-8-25(3)9-11-26/h4-7,12-14H,8-11H2,1-3H3/b21-14+.
What are the key properties of (3E)-2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]isoindol-1-one?
(3E)-2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]isoindol-1-one has a molecular weight of 393.46 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]isoindol-1-one is sourced from PubChem (CID 68921469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).