7-azido-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione

C17H9F3N4O4 — CID 142429746

IUPAC7-azido-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione
SMILESCOC1=C(N=[N+]=[N-])C(=O)c2nc(-c3cccc(OC(F)(F)F)c3)ccc2C1=O
InChIInChI=1S/C17H9F3N4O4/c1-27-16-13(23-24-21)15(26)12-10(14(16)25)5-6-11(22-12)8-3-2-4-9(7-8)28-17(18,19)20/h2-7H,1H3
InChIKeyZFCFPWWBFLOJFP-UHFFFAOYSA-N
MW390.28 g/mol
LogP4.19
Rot. Bonds4

About 7-azido-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione

7-azido-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione (PubChem CID 142429746) has the molecular formula C17H9F3N4O4 and a molecular weight of 390.28 g/mol. Its IUPAC name is 7-azido-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione.

Molecular Properties

Compound Name7-azido-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione
PubChem CID142429746
Molecular FormulaC17H9F3N4O4
Molecular Weight390.28 g/mol
Exact Mass390.06
IUPAC Name7-azido-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione
SMILESCOC1=C(N=[N+]=[N-])C(=O)c2nc(-c3cccc(OC(F)(F)F)c3)ccc2C1=O
InChIInChI=1S/C17H9F3N4O4/c1-27-16-13(23-24-21)15(26)12-10(14(16)25)5-6-11(22-12)8-3-2-4-9(7-8)28-17(18,19)20/h2-7H,1H3
InChIKeyZFCFPWWBFLOJFP-UHFFFAOYSA-N
XLogP4.19
TPSA114.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-azido-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione?
The IUPAC name of 7-azido-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione (CID 142429746) is 7-azido-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione.
What is the SMILES notation for 7-azido-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione?
The canonical SMILES for 7-azido-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione is COC1=C(N=[N+]=[N-])C(=O)c2nc(-c3cccc(OC(F)(F)F)c3)ccc2C1=O.
What is the InChIKey of 7-azido-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione?
The InChIKey is ZFCFPWWBFLOJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N4O4/c1-27-16-13(23-24-21)15(26)12-10(14(16)25)5-6-11(22-12)8-3-2-4-9(7-8)28-17(18,19)20/h2-7H,1H3.
What are the key properties of 7-azido-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione?
7-azido-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione has a molecular weight of 390.28 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azido-6-methoxy-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione is sourced from PubChem (CID 142429746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).