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

C19H17BrFN3O3 — CID 55580069

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)Cc3cc(Br)ccc3F)ccc21
InChIInChI=1S/C19H17BrFN3O3/c1-3-24-16-7-4-11(9-15(16)22-17(25)19(24)27)18(26)23(2)10-12-8-13(20)5-6-14(12)21/h4-9H,3,10H2,1-2H3,(H,22,25)
InChIKeyOYYBKVFZTUPFID-UHFFFAOYSA-N
MW434.27 g/mol
LogP2.88
Rot. Bonds4

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

N-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide (PubChem CID 55580069) has the molecular formula C19H17BrFN3O3 and a molecular weight of 434.27 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
PubChem CID55580069
Molecular FormulaC19H17BrFN3O3
Molecular Weight434.27 g/mol
Exact Mass433.04
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)Cc3cc(Br)ccc3F)ccc21
InChIInChI=1S/C19H17BrFN3O3/c1-3-24-16-7-4-11(9-15(16)22-17(25)19(24)27)18(26)23(2)10-12-8-13(20)5-6-14(12)21/h4-9H,3,10H2,1-2H3,(H,22,25)
InChIKeyOYYBKVFZTUPFID-UHFFFAOYSA-N
XLogP2.88
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.27
LogP ≤ 52.88
H-Bond Donors ≤ 51
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-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide (CID 55580069) is N-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide is CCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)Cc3cc(Br)ccc3F)ccc21.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The InChIKey is OYYBKVFZTUPFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN3O3/c1-3-24-16-7-4-11(9-15(16)22-17(25)19(24)27)18(26)23(2)10-12-8-13(20)5-6-14(12)21/h4-9H,3,10H2,1-2H3,(H,22,25).
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
N-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide has a molecular weight of 434.27 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 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-N-methyl-2,3-dioxo-4H-quinoxaline-6-carboxamide is sourced from PubChem (CID 55580069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).