4-[3-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

C22H23ClN4O4 — CID 86937653

IUPAC4-[3-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESCN(CC(O)Cn1c(-c2ccccc2)noc1=O)C1CCN(c2ccccc2Cl)C1=O
InChIInChI=1S/C22H23ClN4O4/c1-25(19-11-12-26(21(19)29)18-10-6-5-9-17(18)23)13-16(28)14-27-20(24-31-22(27)30)15-7-3-2-4-8-15/h2-10,16,19,28H,11-14H2,1H3
InChIKeyZDZTWOVTMGZRMK-UHFFFAOYSA-N
MW442.90 g/mol
LogP2.25
Rot. Bonds7

About 4-[3-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

4-[3-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (PubChem CID 86937653) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is 4-[3-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[3-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
PubChem CID86937653
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC Name4-[3-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESCN(CC(O)Cn1c(-c2ccccc2)noc1=O)C1CCN(c2ccccc2Cl)C1=O
InChIInChI=1S/C22H23ClN4O4/c1-25(19-11-12-26(21(19)29)18-10-6-5-9-17(18)23)13-16(28)14-27-20(24-31-22(27)30)15-7-3-2-4-8-15/h2-10,16,19,28H,11-14H2,1H3
InChIKeyZDZTWOVTMGZRMK-UHFFFAOYSA-N
XLogP2.25
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[3-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (CID 86937653) is 4-[3-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[3-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[3-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is CN(CC(O)Cn1c(-c2ccccc2)noc1=O)C1CCN(c2ccccc2Cl)C1=O.
What is the InChIKey of 4-[3-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The InChIKey is ZDZTWOVTMGZRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c1-25(19-11-12-26(21(19)29)18-10-6-5-9-17(18)23)13-16(28)14-27-20(24-31-22(27)30)15-7-3-2-4-8-15/h2-10,16,19,28H,11-14H2,1H3.
What are the key properties of 4-[3-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
4-[3-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one has a molecular weight of 442.90 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 86937653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).