2-bromo-N-(1,4-dimethyl-2,3-dioxo-7-pyrrolidin-1-ylquinoxalin-6-yl)benzamide

C21H21BrN4O3 — CID 50791980

IUPAC2-bromo-N-(1,4-dimethyl-2,3-dioxo-7-pyrrolidin-1-ylquinoxalin-6-yl)benzamide
SMILESCn1c(=O)c(=O)n(C)c2cc(N3CCCC3)c(NC(=O)c3ccccc3Br)cc21
InChIInChI=1S/C21H21BrN4O3/c1-24-17-11-15(23-19(27)13-7-3-4-8-14(13)22)16(26-9-5-6-10-26)12-18(17)25(2)21(29)20(24)28/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,23,27)
InChIKeyOHOUIROVYHGFKP-UHFFFAOYSA-N
MW457.33 g/mol
LogP2.85
Rot. Bonds3

About 2-bromo-N-(1,4-dimethyl-2,3-dioxo-7-pyrrolidin-1-ylquinoxalin-6-yl)benzamide

2-bromo-N-(1,4-dimethyl-2,3-dioxo-7-pyrrolidin-1-ylquinoxalin-6-yl)benzamide (PubChem CID 50791980) has the molecular formula C21H21BrN4O3 and a molecular weight of 457.33 g/mol. Its IUPAC name is 2-bromo-N-(1,4-dimethyl-2,3-dioxo-7-pyrrolidin-1-ylquinoxalin-6-yl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(1,4-dimethyl-2,3-dioxo-7-pyrrolidin-1-ylquinoxalin-6-yl)benzamide
PubChem CID50791980
Molecular FormulaC21H21BrN4O3
Molecular Weight457.33 g/mol
Exact Mass456.08
IUPAC Name2-bromo-N-(1,4-dimethyl-2,3-dioxo-7-pyrrolidin-1-ylquinoxalin-6-yl)benzamide
SMILESCn1c(=O)c(=O)n(C)c2cc(N3CCCC3)c(NC(=O)c3ccccc3Br)cc21
InChIInChI=1S/C21H21BrN4O3/c1-24-17-11-15(23-19(27)13-7-3-4-8-14(13)22)16(26-9-5-6-10-26)12-18(17)25(2)21(29)20(24)28/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,23,27)
InChIKeyOHOUIROVYHGFKP-UHFFFAOYSA-N
XLogP2.85
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(1,4-dimethyl-7-morpholin-4-yl-2,3-dioxoquinoxalin-6-yl)benzamide
CID 41156605
N-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-2-fluorobenzamide
CID 40642475
ethyl 1-[6-[(2-bromobenzoyl)amino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate
CID 24789848
N-[1,4-dimethyl-7-(4-methylpiperidin-1-yl)-2,3-dioxoquinoxalin-6-yl]-2-methylbenzamide
CID 50792225
N-(1,4-dimethyl-2,3-dioxo-7-pyrrolidin-1-ylquinoxalin-6-yl)furan-2-carboxamide
CID 22433222
2-bromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 4028135
N-(1,4-dimethyl-2,3-dioxo-7-pyrrolidin-1-ylquinoxalin-6-yl)-4-methoxybenzamide
CID 50791877
3-chloro-N-(1,4-dimethyl-2,3-dioxo-7-piperidin-1-ylquinoxalin-6-yl)-1-benzothiophene-2-carboxamide
CID 35397504
2-bromo-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 28987913
2-bromo-N-[2-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 39737929
N-[1,4-dimethyl-7-(4-methylpiperazin-1-yl)-2,3-dioxoquinoxalin-6-yl]acetamide
CID 50792205
2-bromo-N-(5-chloro-2-morpholin-4-ylphenyl)benzamide
CID 4020087

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1,4-dimethyl-2,3-dioxo-7-pyrrolidin-1-ylquinoxalin-6-yl)benzamide?
The IUPAC name of 2-bromo-N-(1,4-dimethyl-2,3-dioxo-7-pyrrolidin-1-ylquinoxalin-6-yl)benzamide (CID 50791980) is 2-bromo-N-(1,4-dimethyl-2,3-dioxo-7-pyrrolidin-1-ylquinoxalin-6-yl)benzamide.
What is the SMILES notation for 2-bromo-N-(1,4-dimethyl-2,3-dioxo-7-pyrrolidin-1-ylquinoxalin-6-yl)benzamide?
The canonical SMILES for 2-bromo-N-(1,4-dimethyl-2,3-dioxo-7-pyrrolidin-1-ylquinoxalin-6-yl)benzamide is Cn1c(=O)c(=O)n(C)c2cc(N3CCCC3)c(NC(=O)c3ccccc3Br)cc21.
What is the InChIKey of 2-bromo-N-(1,4-dimethyl-2,3-dioxo-7-pyrrolidin-1-ylquinoxalin-6-yl)benzamide?
The InChIKey is OHOUIROVYHGFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O3/c1-24-17-11-15(23-19(27)13-7-3-4-8-14(13)22)16(26-9-5-6-10-26)12-18(17)25(2)21(29)20(24)28/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,23,27).
What are the key properties of 2-bromo-N-(1,4-dimethyl-2,3-dioxo-7-pyrrolidin-1-ylquinoxalin-6-yl)benzamide?
2-bromo-N-(1,4-dimethyl-2,3-dioxo-7-pyrrolidin-1-ylquinoxalin-6-yl)benzamide has a molecular weight of 457.33 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1,4-dimethyl-2,3-dioxo-7-pyrrolidin-1-ylquinoxalin-6-yl)benzamide is sourced from PubChem (CID 50791980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).