3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclobutane-1-carbaldehyde

C18H16FN3O5 — CID 155331711

IUPAC3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclobutane-1-carbaldehyde
SMILESO=CC1CC(Nc2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C18H16FN3O5/c19-12-5-10-11(6-13(12)20-9-3-8(4-9)7-23)18(27)22(17(10)26)14-1-2-15(24)21-16(14)25/h5-9,14,20H,1-4H2,(H,21,24,25)
InChIKeyAWIRIUVLBFOUJE-UHFFFAOYSA-N
MW373.34 g/mol
LogP0.62
Rot. Bonds4

About 3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclobutane-1-carbaldehyde

3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclobutane-1-carbaldehyde (PubChem CID 155331711) has the molecular formula C18H16FN3O5 and a molecular weight of 373.34 g/mol. Its IUPAC name is 3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclobutane-1-carbaldehyde.

Molecular Properties

Compound Name3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclobutane-1-carbaldehyde
PubChem CID155331711
Molecular FormulaC18H16FN3O5
Molecular Weight373.34 g/mol
Exact Mass373.11
IUPAC Name3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclobutane-1-carbaldehyde
SMILESO=CC1CC(Nc2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C18H16FN3O5/c19-12-5-10-11(6-13(12)20-9-3-8(4-9)7-23)18(27)22(17(10)26)14-1-2-15(24)21-16(14)25/h5-9,14,20H,1-4H2,(H,21,24,25)
InChIKeyAWIRIUVLBFOUJE-UHFFFAOYSA-N
XLogP0.62
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(methylamino)isoindole-1,3-dione
CID 167088360
5-[(1-benzhydryl-5-chloropiperidin-3-yl)amino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 171829304
2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]propanoic acid
CID 171158327
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(1-iodoethyl)isoindole-1,3-dione
CID 174269765
2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]cyclohexyl]acetic acid
CID 175333500
5-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 168871458
2-[(3R)-2,6-dioxopiperidin-3-yl]-5-fluoro-6-propan-2-ylisoindole-1,3-dione
CID 167278640
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(2,2,5-trimethylhexylamino)isoindole-1,3-dione
CID 167513345
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-piperidin-4-ylisoindole-1,3-dione
CID 170313071
7-(2,6-dioxopiperidin-3-yl)-3a,4,10,10a-tetrahydroisoindolo[5,6-f]isoindole-1,3,6,8-tetrone
CID 172549870
butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]acetate
CID 166545974
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[[2-methyl-2-(3-methylbutoxy)propyl]amino]isoindole-1,3-dione
CID 167513364

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclobutane-1-carbaldehyde?
The IUPAC name of 3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclobutane-1-carbaldehyde (CID 155331711) is 3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclobutane-1-carbaldehyde.
What is the SMILES notation for 3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclobutane-1-carbaldehyde?
The canonical SMILES for 3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclobutane-1-carbaldehyde is O=CC1CC(Nc2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of 3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclobutane-1-carbaldehyde?
The InChIKey is AWIRIUVLBFOUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O5/c19-12-5-10-11(6-13(12)20-9-3-8(4-9)7-23)18(27)22(17(10)26)14-1-2-15(24)21-16(14)25/h5-9,14,20H,1-4H2,(H,21,24,25).
What are the key properties of 3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclobutane-1-carbaldehyde?
3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclobutane-1-carbaldehyde has a molecular weight of 373.34 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclobutane-1-carbaldehyde is sourced from PubChem (CID 155331711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).