3-[5-[3-(2-fluoro-3-hydroxypropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C19H24FN3O5 — CID 166023901

IUPAC3-[5-[3-(2-fluoro-3-hydroxypropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCOCC(F)CO)cc21
InChIInChI=1S/C19H24FN3O5/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/h4-5,9,13,15,24H,2-3,6-8,10-11H2,1H3,(H,21,25,26)
InChIKeyPRCURWWUJXOHSR-UHFFFAOYSA-N
MW393.42 g/mol
LogP0.60
Rot. Bonds8

About 3-[5-[3-(2-fluoro-3-hydroxypropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[3-(2-fluoro-3-hydroxypropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166023901) has the molecular formula C19H24FN3O5 and a molecular weight of 393.42 g/mol. Its IUPAC name is 3-[5-[3-(2-fluoro-3-hydroxypropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[3-(2-fluoro-3-hydroxypropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID166023901
Molecular FormulaC19H24FN3O5
Molecular Weight393.42 g/mol
Exact Mass393.17
IUPAC Name3-[5-[3-(2-fluoro-3-hydroxypropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCOCC(F)CO)cc21
InChIInChI=1S/C19H24FN3O5/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/h4-5,9,13,15,24H,2-3,6-8,10-11H2,1H3,(H,21,25,26)
InChIKeyPRCURWWUJXOHSR-UHFFFAOYSA-N
XLogP0.60
TPSA102.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[5-[3-(2-fluoro-3-hydroxypropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[3-(2-fluoro-3-hydroxypropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166023901) is 3-[5-[3-(2-fluoro-3-hydroxypropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[3-(2-fluoro-3-hydroxypropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[3-(2-fluoro-3-hydroxypropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCOCC(F)CO)cc21.
What is the InChIKey of 3-[5-[3-(2-fluoro-3-hydroxypropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is PRCURWWUJXOHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O5/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/h4-5,9,13,15,24H,2-3,6-8,10-11H2,1H3,(H,21,25,26).
What are the key properties of 3-[5-[3-(2-fluoro-3-hydroxypropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[5-[3-(2-fluoro-3-hydroxypropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 393.42 g/mol, XLogP of 0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(2-fluoro-3-hydroxypropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166023901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).