1,3-dimethyl-6-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]quinoxalin-2-one

C23H21N5O3 — CID 95067702

IUPAC1,3-dimethyl-6-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]quinoxalin-2-one
SMILESCc1ccc(N2C[C@H](c3nc(-c4ccc5c(c4)nc(C)c(=O)n5C)no3)CC2=O)cc1
InChIInChI=1S/C23H21N5O3/c1-13-4-7-17(8-5-13)28-12-16(11-20(28)29)22-25-21(26-31-22)15-6-9-19-18(10-15)24-14(2)23(30)27(19)3/h4-10,16H,11-12H2,1-3H3/t16-/m1/s1
InChIKeyFJPKPAWMTPBJQX-MRXNPFEDSA-N
MW415.45 g/mol
LogP3.12
Rot. Bonds3

About 1,3-dimethyl-6-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]quinoxalin-2-one

1,3-dimethyl-6-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]quinoxalin-2-one (PubChem CID 95067702) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 1,3-dimethyl-6-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]quinoxalin-2-one.

Molecular Properties

Compound Name1,3-dimethyl-6-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]quinoxalin-2-one
PubChem CID95067702
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name1,3-dimethyl-6-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]quinoxalin-2-one
SMILESCc1ccc(N2C[C@H](c3nc(-c4ccc5c(c4)nc(C)c(=O)n5C)no3)CC2=O)cc1
InChIInChI=1S/C23H21N5O3/c1-13-4-7-17(8-5-13)28-12-16(11-20(28)29)22-25-21(26-31-22)15-6-9-19-18(10-15)24-14(2)23(30)27(19)3/h4-10,16H,11-12H2,1-3H3/t16-/m1/s1
InChIKeyFJPKPAWMTPBJQX-MRXNPFEDSA-N
XLogP3.12
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-6-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-1-propylquinoxalin-2-one
CID 53065236
1-ethyl-3-methyl-6-[5-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]quinoxalin-2-one
CID 95067719
(4S)-4-[3-(1-cyclopentylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 95075916
(4R)-1-(4-fluorophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 41014908
(4R)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 42586048
6-[5-[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-1-cyclopentyl-3-methylquinoxalin-2-one
CID 95067745
(4R)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-phenylpyrrolidin-2-one
CID 41014813
(4R)-4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 42586046
3-cyclopentyl-6-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-one
CID 53065864
(4R)-1-(4-methylphenyl)-4-[3-(3-propylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 95102309
1,3-dimethyl-6-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]quinoxalin-2-one
CID 53065136
1-(4-methylphenyl)-4-[3-[1-(3-oxo-3-pyrrolidin-1-ylpropyl)benzotriazol-5-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 53121393

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]quinoxalin-2-one?
The IUPAC name of 1,3-dimethyl-6-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]quinoxalin-2-one (CID 95067702) is 1,3-dimethyl-6-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]quinoxalin-2-one.
What is the SMILES notation for 1,3-dimethyl-6-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]quinoxalin-2-one?
The canonical SMILES for 1,3-dimethyl-6-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]quinoxalin-2-one is Cc1ccc(N2C[C@H](c3nc(-c4ccc5c(c4)nc(C)c(=O)n5C)no3)CC2=O)cc1.
What is the InChIKey of 1,3-dimethyl-6-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]quinoxalin-2-one?
The InChIKey is FJPKPAWMTPBJQX-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-13-4-7-17(8-5-13)28-12-16(11-20(28)29)22-25-21(26-31-22)15-6-9-19-18(10-15)24-14(2)23(30)27(19)3/h4-10,16H,11-12H2,1-3H3/t16-/m1/s1.
What are the key properties of 1,3-dimethyl-6-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]quinoxalin-2-one?
1,3-dimethyl-6-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]quinoxalin-2-one has a molecular weight of 415.45 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]quinoxalin-2-one is sourced from PubChem (CID 95067702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).