2-[(1,2-dichloro-4-oxo-5H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]ethyl-dimethylazanium;2,2,2-trifluoroacetate

C18H17Cl2F3N4O4 — CID 24831514

IUPAC2-[(1,2-dichloro-4-oxo-5H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]ethyl-dimethylazanium;2,2,2-trifluoroacetate
SMILESC[NH+](C)CCNC(=O)c1ccc2c(c1)[nH]c(=O)c1cc(Cl)c(Cl)n12.O=C([O-])C(F)(F)F
InChIInChI=1S/C16H16Cl2N4O2.C2HF3O2/c1-21(2)6-5-19-15(23)9-3-4-12-11(7-9)20-16(24)13-8-10(17)14(18)22(12)13;3-2(4,5)1(6)7/h3-4,7-8H,5-6H2,1-2H3,(H,19,23)(H,20,24);(H,6,7)
InChIKeyABYMIGPWDANESU-UHFFFAOYSA-N
MW481.26 g/mol
LogP0.26
Rot. Bonds4

About 2-[(1,2-dichloro-4-oxo-5H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]ethyl-dimethylazanium;2,2,2-trifluoroacetate

2-[(1,2-dichloro-4-oxo-5H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]ethyl-dimethylazanium;2,2,2-trifluoroacetate (PubChem CID 24831514) has the molecular formula C18H17Cl2F3N4O4 and a molecular weight of 481.26 g/mol. Its IUPAC name is 2-[(1,2-dichloro-4-oxo-5H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]ethyl-dimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[(1,2-dichloro-4-oxo-5H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]ethyl-dimethylazanium;2,2,2-trifluoroacetate
PubChem CID24831514
Molecular FormulaC18H17Cl2F3N4O4
Molecular Weight481.26 g/mol
Exact Mass480.06
IUPAC Name2-[(1,2-dichloro-4-oxo-5H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]ethyl-dimethylazanium;2,2,2-trifluoroacetate
SMILESC[NH+](C)CCNC(=O)c1ccc2c(c1)[nH]c(=O)c1cc(Cl)c(Cl)n12.O=C([O-])C(F)(F)F
InChIInChI=1S/C16H16Cl2N4O2.C2HF3O2/c1-21(2)6-5-19-15(23)9-3-4-12-11(7-9)20-16(24)13-8-10(17)14(18)22(12)13;3-2(4,5)1(6)7/h3-4,7-8H,5-6H2,1-2H3,(H,19,23)(H,20,24);(H,6,7)
InChIKeyABYMIGPWDANESU-UHFFFAOYSA-N
XLogP0.26
TPSA110.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.26
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,2-dichloro-4-oxo-5H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]ethyl-dimethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 2-[(1,2-dichloro-4-oxo-5H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]ethyl-dimethylazanium;2,2,2-trifluoroacetate (CID 24831514) is 2-[(1,2-dichloro-4-oxo-5H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]ethyl-dimethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[(1,2-dichloro-4-oxo-5H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]ethyl-dimethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[(1,2-dichloro-4-oxo-5H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]ethyl-dimethylazanium;2,2,2-trifluoroacetate is C[NH+](C)CCNC(=O)c1ccc2c(c1)[nH]c(=O)c1cc(Cl)c(Cl)n12.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[(1,2-dichloro-4-oxo-5H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]ethyl-dimethylazanium;2,2,2-trifluoroacetate?
The InChIKey is ABYMIGPWDANESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4O2.C2HF3O2/c1-21(2)6-5-19-15(23)9-3-4-12-11(7-9)20-16(24)13-8-10(17)14(18)22(12)13;3-2(4,5)1(6)7/h3-4,7-8H,5-6H2,1-2H3,(H,19,23)(H,20,24);(H,6,7).
What are the key properties of 2-[(1,2-dichloro-4-oxo-5H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]ethyl-dimethylazanium;2,2,2-trifluoroacetate?
2-[(1,2-dichloro-4-oxo-5H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]ethyl-dimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 481.26 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2-dichloro-4-oxo-5H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]ethyl-dimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 24831514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).