3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2-fluoropropanal

C19H22FN3O5 — CID 149086207

IUPAC3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2-fluoropropanal
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCOCC(F)C=O)cc21
InChIInChI=1S/C19H22FN3O5/c1-22-16-9-12(3-2-8-28-11-13(20)10-24)4-5-14(16)23(19(22)27)15-6-7-17(25)21-18(15)26/h4-5,9-10,13,15H,2-3,6-8,11H2,1H3,(H,21,25,26)
InChIKeyQRHMDBZDLNXVAT-UHFFFAOYSA-N
MW391.40 g/mol
LogP0.80
Rot. Bonds8

About 3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2-fluoropropanal

3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2-fluoropropanal (PubChem CID 149086207) has the molecular formula C19H22FN3O5 and a molecular weight of 391.40 g/mol. Its IUPAC name is 3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2-fluoropropanal.

Molecular Properties

Compound Name3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2-fluoropropanal
PubChem CID149086207
Molecular FormulaC19H22FN3O5
Molecular Weight391.40 g/mol
Exact Mass391.15
IUPAC Name3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2-fluoropropanal
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCOCC(F)C=O)cc21
InChIInChI=1S/C19H22FN3O5/c1-22-16-9-12(3-2-8-28-11-13(20)10-24)4-5-14(16)23(19(22)27)15-6-7-17(25)21-18(15)26/h4-5,9-10,13,15H,2-3,6-8,11H2,1H3,(H,21,25,26)
InChIKeyQRHMDBZDLNXVAT-UHFFFAOYSA-N
XLogP0.80
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2-fluoropropanal?
The IUPAC name of 3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2-fluoropropanal (CID 149086207) is 3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2-fluoropropanal.
What is the SMILES notation for 3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2-fluoropropanal?
The canonical SMILES for 3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2-fluoropropanal is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCOCC(F)C=O)cc21.
What is the InChIKey of 3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2-fluoropropanal?
The InChIKey is QRHMDBZDLNXVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O5/c1-22-16-9-12(3-2-8-28-11-13(20)10-24)4-5-14(16)23(19(22)27)15-6-7-17(25)21-18(15)26/h4-5,9-10,13,15H,2-3,6-8,11H2,1H3,(H,21,25,26).
What are the key properties of 3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2-fluoropropanal?
3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2-fluoropropanal has a molecular weight of 391.40 g/mol, XLogP of 0.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2-fluoropropanal is sourced from PubChem (CID 149086207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).