2-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]acetaldehyde

C15H14FN3O4 — CID 166948213

IUPAC2-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]acetaldehyde
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(F)c(CC=O)c21
InChIInChI=1S/C15H14FN3O4/c1-18-13-8(6-7-20)9(16)2-3-10(13)19(15(18)23)11-4-5-12(21)17-14(11)22/h2-3,7,11H,4-6H2,1H3,(H,17,21,22)
InChIKeyWHDLCKLEUHDUEV-UHFFFAOYSA-N
MW319.29 g/mol
LogP0.20
Rot. Bonds3

About 2-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]acetaldehyde

2-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]acetaldehyde (PubChem CID 166948213) has the molecular formula C15H14FN3O4 and a molecular weight of 319.29 g/mol. Its IUPAC name is 2-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]acetaldehyde
PubChem CID166948213
Molecular FormulaC15H14FN3O4
Molecular Weight319.29 g/mol
Exact Mass319.10
IUPAC Name2-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]acetaldehyde
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(F)c(CC=O)c21
InChIInChI=1S/C15H14FN3O4/c1-18-13-8(6-7-20)9(16)2-3-10(13)19(15(18)23)11-4-5-12(21)17-14(11)22/h2-3,7,11H,4-6H2,1H3,(H,17,21,22)
InChIKeyWHDLCKLEUHDUEV-UHFFFAOYSA-N
XLogP0.20
TPSA90.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 50.20
H-Bond Donors ≤ 51
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

3-(4-ethyl-3,5-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 176933360
ethane;3-(4-fluoro-3-methyl-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 170952758
1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidine-3-carbaldehyde
CID 166537251
3-(3,4-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;ethane
CID 163400444
5-[1-(2,6-dioxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]pent-4-ynal
CID 156860952
3-[5-[4-(cyclohexylmethyl)piperazin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 170953540
(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 166733310
5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanal
CID 146599287
3-[3-methyl-4-(2-methylpropyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166800461
3-[4-(3-hydroxyprop-1-enyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 155391045
1-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde
CID 170952442
3-(3-methyl-2-oxo-4-prop-1-en-2-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 164567593

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]acetaldehyde?
The IUPAC name of 2-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]acetaldehyde (CID 166948213) is 2-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]acetaldehyde.
What is the SMILES notation for 2-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]acetaldehyde?
The canonical SMILES for 2-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]acetaldehyde is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(F)c(CC=O)c21.
What is the InChIKey of 2-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]acetaldehyde?
The InChIKey is WHDLCKLEUHDUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O4/c1-18-13-8(6-7-20)9(16)2-3-10(13)19(15(18)23)11-4-5-12(21)17-14(11)22/h2-3,7,11H,4-6H2,1H3,(H,17,21,22).
What are the key properties of 2-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]acetaldehyde?
2-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]acetaldehyde has a molecular weight of 319.29 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]acetaldehyde is sourced from PubChem (CID 166948213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).