N-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide

C18H15BrFN3O3 — CID 46590835

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)NCc3cc(Br)ccc3F)ccc21
InChIInChI=1S/C18H15BrFN3O3/c1-2-23-15-6-3-10(8-14(15)22-17(25)18(23)26)16(24)21-9-11-7-12(19)4-5-13(11)20/h3-8H,2,9H2,1H3,(H,21,24)(H,22,25)
InChIKeyNKLLRFCGVSULFK-UHFFFAOYSA-N
MW420.24 g/mol
LogP2.54
Rot. Bonds4

About N-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide

N-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide (PubChem CID 46590835) has the molecular formula C18H15BrFN3O3 and a molecular weight of 420.24 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
PubChem CID46590835
Molecular FormulaC18H15BrFN3O3
Molecular Weight420.24 g/mol
Exact Mass419.03
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)NCc3cc(Br)ccc3F)ccc21
InChIInChI=1S/C18H15BrFN3O3/c1-2-23-15-6-3-10(8-14(15)22-17(25)18(23)26)16(24)21-9-11-7-12(19)4-5-13(11)20/h3-8H,2,9H2,1H3,(H,21,24)(H,22,25)
InChIKeyNKLLRFCGVSULFK-UHFFFAOYSA-N
XLogP2.54
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.24
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide (CID 46590835) is N-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide is CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCc3cc(Br)ccc3F)ccc21.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The InChIKey is NKLLRFCGVSULFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN3O3/c1-2-23-15-6-3-10(8-14(15)22-17(25)18(23)26)16(24)21-9-11-7-12(19)4-5-13(11)20/h3-8H,2,9H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
N-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide has a molecular weight of 420.24 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide is sourced from PubChem (CID 46590835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).