4-ethyl-6-[5-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one

C23H22N4O5 — CID 95092146

IUPAC4-ethyl-6-[5-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(-c3noc([C@H]4CC(=O)N(c5ccc(OC)cc5)C4)n3)cc21
InChIInChI=1S/C23H22N4O5/c1-3-26-18-10-14(4-9-19(18)31-13-21(26)29)22-24-23(32-25-22)15-11-20(28)27(12-15)16-5-7-17(30-2)8-6-16/h4-10,15H,3,11-13H2,1-2H3/t15-/m0/s1
InChIKeyZLUNNCXRSVMTDP-HNNXBMFYSA-N
MW434.45 g/mol
LogP3.01
Rot. Bonds5

About 4-ethyl-6-[5-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one

4-ethyl-6-[5-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one (PubChem CID 95092146) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is 4-ethyl-6-[5-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-ethyl-6-[5-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one
PubChem CID95092146
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name4-ethyl-6-[5-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(-c3noc([C@H]4CC(=O)N(c5ccc(OC)cc5)C4)n3)cc21
InChIInChI=1S/C23H22N4O5/c1-3-26-18-10-14(4-9-19(18)31-13-21(26)29)22-24-23(32-25-22)15-11-20(28)27(12-15)16-5-7-17(30-2)8-6-16/h4-10,15H,3,11-13H2,1-2H3/t15-/m0/s1
InChIKeyZLUNNCXRSVMTDP-HNNXBMFYSA-N
XLogP3.01
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 16955961
4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 16955991
1-(4-methoxyphenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
CID 16955954
1-(3,4-dimethoxyphenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16955942
4-ethyl-6-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one
CID 53127066
4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 16955927
(4S)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 41455272
(4R)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one
CID 41015008
4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 42891589
4-[3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 46384857
(4S)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 41015081
(4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 41015909

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[5-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-ethyl-6-[5-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one (CID 95092146) is 4-ethyl-6-[5-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-ethyl-6-[5-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-ethyl-6-[5-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one is CCN1C(=O)COc2ccc(-c3noc([C@H]4CC(=O)N(c5ccc(OC)cc5)C4)n3)cc21.
What is the InChIKey of 4-ethyl-6-[5-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one?
The InChIKey is ZLUNNCXRSVMTDP-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-3-26-18-10-14(4-9-19(18)31-13-21(26)29)22-24-23(32-25-22)15-11-20(28)27(12-15)16-5-7-17(30-2)8-6-16/h4-10,15H,3,11-13H2,1-2H3/t15-/m0/s1.
What are the key properties of 4-ethyl-6-[5-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one?
4-ethyl-6-[5-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one has a molecular weight of 434.45 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[5-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 95092146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).