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

C23H28FN3O — CID 68918104

IUPAC2-(4-fluorophenyl)-5,6-dimethyl-3-[1-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one
SMILESCc1cc2c(cc1C)C(C(C)N1CCN(C)CC1)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C23H28FN3O/c1-15-13-20-21(14-16(15)2)23(28)27(19-7-5-18(24)6-8-19)22(20)17(3)26-11-9-25(4)10-12-26/h5-8,13-14,17,22H,9-12H2,1-4H3
InChIKeyPWKJHJNMTQEYNF-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.78
Rot. Bonds3

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

2-(4-fluorophenyl)-5,6-dimethyl-3-[1-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one (PubChem CID 68918104) has the molecular formula C23H28FN3O and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5,6-dimethyl-3-[1-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5,6-dimethyl-3-[1-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one
PubChem CID68918104
Molecular FormulaC23H28FN3O
Molecular Weight381.50 g/mol
Exact Mass381.22
IUPAC Name2-(4-fluorophenyl)-5,6-dimethyl-3-[1-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one
SMILESCc1cc2c(cc1C)C(C(C)N1CCN(C)CC1)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C23H28FN3O/c1-15-13-20-21(14-16(15)2)23(28)27(19-7-5-18(24)6-8-19)22(20)17(3)26-11-9-25(4)10-12-26/h5-8,13-14,17,22H,9-12H2,1-4H3
InChIKeyPWKJHJNMTQEYNF-UHFFFAOYSA-N
XLogP3.78
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-fluorophenyl)-5,6-dimethyl-3-[1-(4-methylpiperazin-1-yl)ethyl]-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
(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
2-[3-(dimethylamino)phenyl]-3H-isoindol-1-one
CID 25267377
2-[4-(Dimethylamino)phenyl]-5-methylisoindole-1,3-dione
CID 25270870

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5,6-dimethyl-3-[1-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one?
The IUPAC name of 2-(4-fluorophenyl)-5,6-dimethyl-3-[1-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one (CID 68918104) is 2-(4-fluorophenyl)-5,6-dimethyl-3-[1-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5,6-dimethyl-3-[1-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one?
The canonical SMILES for 2-(4-fluorophenyl)-5,6-dimethyl-3-[1-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one is Cc1cc2c(cc1C)C(C(C)N1CCN(C)CC1)N(c1ccc(F)cc1)C2=O.
What is the InChIKey of 2-(4-fluorophenyl)-5,6-dimethyl-3-[1-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one?
The InChIKey is PWKJHJNMTQEYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O/c1-15-13-20-21(14-16(15)2)23(28)27(19-7-5-18(24)6-8-19)22(20)17(3)26-11-9-25(4)10-12-26/h5-8,13-14,17,22H,9-12H2,1-4H3.
What are the key properties of 2-(4-fluorophenyl)-5,6-dimethyl-3-[1-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one?
2-(4-fluorophenyl)-5,6-dimethyl-3-[1-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one has a molecular weight of 381.50 g/mol, XLogP of 3.78, 3 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-[1-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 68918104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).