4-(4-azidobutyl)-6-imidazol-1-yl-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione

C16H14F3N7O2 — CID 15480126

IUPAC4-(4-azidobutyl)-6-imidazol-1-yl-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione
SMILES[N-]=[N+]=NCCCCn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccnc3)cc21
InChIInChI=1S/C16H14F3N7O2/c17-16(18,19)10-7-11-13(8-12(10)25-6-4-21-9-25)26(15(28)14(27)23-11)5-2-1-3-22-24-20/h4,6-9H,1-3,5H2,(H,23,27)
InChIKeyBXOHQBNMYNBZEN-UHFFFAOYSA-N
MW393.33 g/mol
LogP2.98
Rot. Bonds6

About 4-(4-azidobutyl)-6-imidazol-1-yl-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione

4-(4-azidobutyl)-6-imidazol-1-yl-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione (PubChem CID 15480126) has the molecular formula C16H14F3N7O2 and a molecular weight of 393.33 g/mol. Its IUPAC name is 4-(4-azidobutyl)-6-imidazol-1-yl-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-(4-azidobutyl)-6-imidazol-1-yl-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione
PubChem CID15480126
Molecular FormulaC16H14F3N7O2
Molecular Weight393.33 g/mol
Exact Mass393.12
IUPAC Name4-(4-azidobutyl)-6-imidazol-1-yl-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione
SMILES[N-]=[N+]=NCCCCn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccnc3)cc21
InChIInChI=1S/C16H14F3N7O2/c17-16(18,19)10-7-11-13(8-12(10)25-6-4-21-9-25)26(15(28)14(27)23-11)5-2-1-3-22-24-20/h4,6-9H,1-3,5H2,(H,23,27)
InChIKeyBXOHQBNMYNBZEN-UHFFFAOYSA-N
XLogP2.98
TPSA121.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-azidobutyl)-6-imidazol-1-yl-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
The IUPAC name of 4-(4-azidobutyl)-6-imidazol-1-yl-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione (CID 15480126) is 4-(4-azidobutyl)-6-imidazol-1-yl-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 4-(4-azidobutyl)-6-imidazol-1-yl-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
The canonical SMILES for 4-(4-azidobutyl)-6-imidazol-1-yl-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione is [N-]=[N+]=NCCCCn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccnc3)cc21.
What is the InChIKey of 4-(4-azidobutyl)-6-imidazol-1-yl-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
The InChIKey is BXOHQBNMYNBZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N7O2/c17-16(18,19)10-7-11-13(8-12(10)25-6-4-21-9-25)26(15(28)14(27)23-11)5-2-1-3-22-24-20/h4,6-9H,1-3,5H2,(H,23,27).
What are the key properties of 4-(4-azidobutyl)-6-imidazol-1-yl-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
4-(4-azidobutyl)-6-imidazol-1-yl-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione has a molecular weight of 393.33 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-azidobutyl)-6-imidazol-1-yl-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 15480126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).