2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetic acid

C20H23FN4O5 — CID 156508272

IUPAC2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetic acid
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)O)CC3F)cc21
InChIInChI=1S/C20H23FN4O5/c1-23-16-8-11(12-6-7-24(9-13(12)21)10-18(27)28)2-3-14(16)25(20(23)30)15-4-5-17(26)22-19(15)29/h2-3,8,12-13,15H,4-7,9-10H2,1H3,(H,27,28)(H,22,26,29)
InChIKeyLKZISARSWLNDEA-UHFFFAOYSA-N
MW418.43 g/mol
LogP0.53
Rot. Bonds4

About 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetic acid

2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetic acid (PubChem CID 156508272) has the molecular formula C20H23FN4O5 and a molecular weight of 418.43 g/mol. Its IUPAC name is 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetic acid
PubChem CID156508272
Molecular FormulaC20H23FN4O5
Molecular Weight418.43 g/mol
Exact Mass418.17
IUPAC Name2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetic acid
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)O)CC3F)cc21
InChIInChI=1S/C20H23FN4O5/c1-23-16-8-11(12-6-7-24(9-13(12)21)10-18(27)28)2-3-14(16)25(20(23)30)15-4-5-17(26)22-19(15)29/h2-3,8,12-13,15H,4-7,9-10H2,1H3,(H,27,28)(H,22,26,29)
InChIKeyLKZISARSWLNDEA-UHFFFAOYSA-N
XLogP0.53
TPSA113.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetic acid (CID 156508272) is 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)O)CC3F)cc21.
What is the InChIKey of 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetic acid?
The InChIKey is LKZISARSWLNDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O5/c1-23-16-8-11(12-6-7-24(9-13(12)21)10-18(27)28)2-3-14(16)25(20(23)30)15-4-5-17(26)22-19(15)29/h2-3,8,12-13,15H,4-7,9-10H2,1H3,(H,27,28)(H,22,26,29).
What are the key properties of 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetic acid?
2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetic acid has a molecular weight of 418.43 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetic acid is sourced from PubChem (CID 156508272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).