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

C24H28FN3O2 — CID 68921704

IUPAC2-(4-fluorophenyl)-5,6-dimethyl-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-3H-isoindol-1-one
SMILESCc1cc2c(cc1C)C(C(C)C(=O)N1CCN(C)CC1)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C24H28FN3O2/c1-15-13-20-21(14-16(15)2)24(30)28(19-7-5-18(25)6-8-19)22(20)17(3)23(29)27-11-9-26(4)10-12-27/h5-8,13-14,17,22H,9-12H2,1-4H3
InChIKeyINBTYYVGMAAODF-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.55
Rot. Bonds3

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

2-(4-fluorophenyl)-5,6-dimethyl-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-3H-isoindol-1-one (PubChem CID 68921704) 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-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5,6-dimethyl-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-3H-isoindol-1-one
PubChem CID68921704
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name2-(4-fluorophenyl)-5,6-dimethyl-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-3H-isoindol-1-one
SMILESCc1cc2c(cc1C)C(C(C)C(=O)N1CCN(C)CC1)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C24H28FN3O2/c1-15-13-20-21(14-16(15)2)24(30)28(19-7-5-18(25)6-8-19)22(20)17(3)23(29)27-11-9-26(4)10-12-27/h5-8,13-14,17,22H,9-12H2,1-4H3
InChIKeyINBTYYVGMAAODF-UHFFFAOYSA-N
XLogP3.55
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

ML SA1
CID 2880983
(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
2-[4-(Dimethylamino)phenyl]-5-fluoroisoindole-1,3-dione
CID 25271200

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5,6-dimethyl-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-3H-isoindol-1-one?
The IUPAC name of 2-(4-fluorophenyl)-5,6-dimethyl-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-3H-isoindol-1-one (CID 68921704) is 2-(4-fluorophenyl)-5,6-dimethyl-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5,6-dimethyl-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-(4-fluorophenyl)-5,6-dimethyl-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-3H-isoindol-1-one is Cc1cc2c(cc1C)C(C(C)C(=O)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)-1-oxopropan-2-yl]-3H-isoindol-1-one?
The InChIKey is INBTYYVGMAAODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-15-13-20-21(14-16(15)2)24(30)28(19-7-5-18(25)6-8-19)22(20)17(3)23(29)27-11-9-26(4)10-12-27/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)-1-oxopropan-2-yl]-3H-isoindol-1-one?
2-(4-fluorophenyl)-5,6-dimethyl-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-3H-isoindol-1-one has a molecular weight of 409.51 g/mol, XLogP of 3.55, 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)-1-oxopropan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 68921704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).