1-(2,4-dimethylphenyl)-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-3-carboxamide

C21H21N3O4 — CID 46979085

IUPAC1-(2,4-dimethylphenyl)-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCC(=O)N4)CC2=O)c(C)c1
InChIInChI=1S/C21H21N3O4/c1-12-3-6-17(13(2)7-12)24-10-14(8-20(24)26)21(27)22-15-4-5-16-18(9-15)28-11-19(25)23-16/h3-7,9,14H,8,10-11H2,1-2H3,(H,22,27)(H,23,25)
InChIKeyPTOWZLMWJWCYAJ-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.63
Rot. Bonds3

About 1-(2,4-dimethylphenyl)-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-3-carboxamide

1-(2,4-dimethylphenyl)-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-3-carboxamide (PubChem CID 46979085) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-3-carboxamide
PubChem CID46979085
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name1-(2,4-dimethylphenyl)-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCC(=O)N4)CC2=O)c(C)c1
InChIInChI=1S/C21H21N3O4/c1-12-3-6-17(13(2)7-12)24-10-14(8-20(24)26)21(27)22-15-4-5-16-18(9-15)28-11-19(25)23-16/h3-7,9,14H,8,10-11H2,1-2H3,(H,22,27)(H,23,25)
InChIKeyPTOWZLMWJWCYAJ-UHFFFAOYSA-N
XLogP2.63
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(3,4-dichlorophenyl)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056162
1-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3160137
(3S)-1-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7220441
1-(2,4-dimethylphenyl)-5-oxo-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113186070
1-(4-chloro-2-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 113187770
1-(2,4-dimethylphenyl)-5-oxo-N-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
CID 17152088
1-(2,4-dimethylphenyl)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 17152171
(3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-3-carboxamide
CID 36762289
N-(4-chloro-2-methylphenyl)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186061
N-[4-(cyclopropanecarbonylamino)phenyl]-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 22051576
N-[4-[bis(2-methylpropyl)sulfamoyl]phenyl]-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17152213
(3S)-1-(2,5-dimethylphenyl)-N-(4-iodophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1102102

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,4-dimethylphenyl)-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-3-carboxamide (CID 46979085) is 1-(2,4-dimethylphenyl)-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,4-dimethylphenyl)-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCC(=O)N4)CC2=O)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-3-carboxamide?
The InChIKey is PTOWZLMWJWCYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-12-3-6-17(13(2)7-12)24-10-14(8-20(24)26)21(27)22-15-4-5-16-18(9-15)28-11-19(25)23-16/h3-7,9,14H,8,10-11H2,1-2H3,(H,22,27)(H,23,25).
What are the key properties of 1-(2,4-dimethylphenyl)-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-3-carboxamide?
1-(2,4-dimethylphenyl)-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-3-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-5-oxo-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 46979085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).