[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate

C21H15FN4O6 — CID 11495845

IUPAC[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
SMILESCN1C(=O)C[C@H](OC(=O)NC(=O)c2cccc(-c3noc(-c4ccccc4F)n3)c2)C1=O
InChIInChI=1S/C21H15FN4O6/c1-26-16(27)10-15(20(26)29)31-21(30)24-18(28)12-6-4-5-11(9-12)17-23-19(32-25-17)13-7-2-3-8-14(13)22/h2-9,15H,10H2,1H3,(H,24,28,30)/t15-/m0/s1
InChIKeyXOJRJUNQNUHXNU-HNNXBMFYSA-N
MW438.37 g/mol
LogP2.17
Rot. Bonds4

About [(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate

[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate (PubChem CID 11495845) has the molecular formula C21H15FN4O6 and a molecular weight of 438.37 g/mol. Its IUPAC name is [(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate.

Molecular Properties

Compound Name[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
PubChem CID11495845
Molecular FormulaC21H15FN4O6
Molecular Weight438.37 g/mol
Exact Mass438.10
IUPAC Name[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
SMILESCN1C(=O)C[C@H](OC(=O)NC(=O)c2cccc(-c3noc(-c4ccccc4F)n3)c2)C1=O
InChIInChI=1S/C21H15FN4O6/c1-26-16(27)10-15(20(26)29)31-21(30)24-18(28)12-6-4-5-11(9-12)17-23-19(32-25-17)13-7-2-3-8-14(13)22/h2-9,15H,10H2,1H3,(H,24,28,30)/t15-/m0/s1
InChIKeyXOJRJUNQNUHXNU-HNNXBMFYSA-N
XLogP2.17
TPSA131.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate?
The IUPAC name of [(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate (CID 11495845) is [(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate.
What is the SMILES notation for [(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate?
The canonical SMILES for [(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate is CN1C(=O)C[C@H](OC(=O)NC(=O)c2cccc(-c3noc(-c4ccccc4F)n3)c2)C1=O.
What is the InChIKey of [(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate?
The InChIKey is XOJRJUNQNUHXNU-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H15FN4O6/c1-26-16(27)10-15(20(26)29)31-21(30)24-18(28)12-6-4-5-11(9-12)17-23-19(32-25-17)13-7-2-3-8-14(13)22/h2-9,15H,10H2,1H3,(H,24,28,30)/t15-/m0/s1.
What are the key properties of [(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate?
[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate has a molecular weight of 438.37 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl] N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate is sourced from PubChem (CID 11495845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).