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

C24H28FN3O2 — CID 68921705

IUPAC2-(4-fluorophenyl)-5,6-dimethyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one
SMILESCc1cc2c(cc1C)C(CCC(=O)N1CCN(C)CC1)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C24H28FN3O2/c1-16-14-20-21(15-17(16)2)24(30)28(19-6-4-18(25)5-7-19)22(20)8-9-23(29)27-12-10-26(3)11-13-27/h4-7,14-15,22H,8-13H2,1-3H3
InChIKeyRGDWPIXYFTYKFD-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.70
Rot. Bonds4

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

2-(4-fluorophenyl)-5,6-dimethyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one (PubChem CID 68921705) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5,6-dimethyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5,6-dimethyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one
PubChem CID68921705
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name2-(4-fluorophenyl)-5,6-dimethyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one
SMILESCc1cc2c(cc1C)C(CCC(=O)N1CCN(C)CC1)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C24H28FN3O2/c1-16-14-20-21(15-17(16)2)24(30)28(19-6-4-18(25)5-7-19)22(20)8-9-23(29)27-12-10-26(3)11-13-27/h4-7,14-15,22H,8-13H2,1-3H3
InChIKeyRGDWPIXYFTYKFD-UHFFFAOYSA-N
XLogP3.70
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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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 2-(4-fluorophenyl)-5,6-dimethyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one?
The IUPAC name of 2-(4-fluorophenyl)-5,6-dimethyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one (CID 68921705) is 2-(4-fluorophenyl)-5,6-dimethyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5,6-dimethyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one?
The canonical SMILES for 2-(4-fluorophenyl)-5,6-dimethyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one is Cc1cc2c(cc1C)C(CCC(=O)N1CCN(C)CC1)N(c1ccc(F)cc1)C2=O.
What is the InChIKey of 2-(4-fluorophenyl)-5,6-dimethyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one?
The InChIKey is RGDWPIXYFTYKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-16-14-20-21(15-17(16)2)24(30)28(19-6-4-18(25)5-7-19)22(20)8-9-23(29)27-12-10-26(3)11-13-27/h4-7,14-15,22H,8-13H2,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-5,6-dimethyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one?
2-(4-fluorophenyl)-5,6-dimethyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one has a molecular weight of 409.51 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5,6-dimethyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one is sourced from PubChem (CID 68921705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).