2-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one

C23H22FN3O3 — CID 55878650

IUPAC2-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one
SMILESC=C1c2ccccc2C(=O)N1CC(=O)N1CCN(C(=O)c2ccc(C)c(F)c2)CC1
InChIInChI=1S/C23H22FN3O3/c1-15-7-8-17(13-20(15)24)22(29)26-11-9-25(10-12-26)21(28)14-27-16(2)18-5-3-4-6-19(18)23(27)30/h3-8,13H,2,9-12,14H2,1H3
InChIKeyORQHCEXOUJENQW-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.55
Rot. Bonds3

About 2-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one

2-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one (PubChem CID 55878650) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one.

Molecular Properties

Compound Name2-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one
PubChem CID55878650
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name2-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one
SMILESC=C1c2ccccc2C(=O)N1CC(=O)N1CCN(C(=O)c2ccc(C)c(F)c2)CC1
InChIInChI=1S/C23H22FN3O3/c1-15-7-8-17(13-20(15)24)22(29)26-11-9-25(10-12-26)21(28)14-27-16(2)18-5-3-4-6-19(18)23(27)30/h3-8,13H,2,9-12,14H2,1H3
InChIKeyORQHCEXOUJENQW-UHFFFAOYSA-N
XLogP2.55
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-3-methylideneisoindol-1-one
CID 18135913
2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110365431
3-methylidene-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindol-1-one
CID 47132389
1-(4-acetylpiperazin-1-yl)-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethanone
CID 60505688
3-methylidene-2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]isoindol-1-one
CID 87030569
2-[2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108546028
3-methylidene-2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethyl]isoindol-1-one
CID 16622791
2-[4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536794
2-[2-[4-(3-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108535196
3-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 55847594
2-[2-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108535195
N-ethyl-2-[4-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperazin-1-yl]acetamide
CID 55566914

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one?
The IUPAC name of 2-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one (CID 55878650) is 2-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one.
What is the SMILES notation for 2-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one?
The canonical SMILES for 2-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one is C=C1c2ccccc2C(=O)N1CC(=O)N1CCN(C(=O)c2ccc(C)c(F)c2)CC1.
What is the InChIKey of 2-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one?
The InChIKey is ORQHCEXOUJENQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-15-7-8-17(13-20(15)24)22(29)26-11-9-25(10-12-26)21(28)14-27-16(2)18-5-3-4-6-19(18)23(27)30/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of 2-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one?
2-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one has a molecular weight of 407.45 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one is sourced from PubChem (CID 55878650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).