2-(4-chlorophenyl)-3-(6-fluoropyridine-3-carbonyl)-11-oxido-3,6-diaza-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

C21H14ClFN4O3 — CID 59026046

IUPAC2-(4-chlorophenyl)-3-(6-fluoropyridine-3-carbonyl)-11-oxido-3,6-diaza-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESO=C(c1ccc(F)nc1)N1CCN2C(=O)c3cc[n+]([O-])cc3C12c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClFN4O3/c22-15-4-2-14(3-5-15)21-17-12-25(30)8-7-16(17)20(29)27(21)10-9-26(21)19(28)13-1-6-18(23)24-11-13/h1-8,11-12H,9-10H2
InChIKeyNMQXEPABPCQYRK-UHFFFAOYSA-N
MW424.82 g/mol
LogP2.32
Rot. Bonds2

About 2-(4-chlorophenyl)-3-(6-fluoropyridine-3-carbonyl)-11-oxido-3,6-diaza-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

2-(4-chlorophenyl)-3-(6-fluoropyridine-3-carbonyl)-11-oxido-3,6-diaza-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (PubChem CID 59026046) has the molecular formula C21H14ClFN4O3 and a molecular weight of 424.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(6-fluoropyridine-3-carbonyl)-11-oxido-3,6-diaza-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(6-fluoropyridine-3-carbonyl)-11-oxido-3,6-diaza-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
PubChem CID59026046
Molecular FormulaC21H14ClFN4O3
Molecular Weight424.82 g/mol
Exact Mass424.07
IUPAC Name2-(4-chlorophenyl)-3-(6-fluoropyridine-3-carbonyl)-11-oxido-3,6-diaza-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESO=C(c1ccc(F)nc1)N1CCN2C(=O)c3cc[n+]([O-])cc3C12c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClFN4O3/c22-15-4-2-14(3-5-15)21-17-12-25(30)8-7-16(17)20(29)27(21)10-9-26(21)19(28)13-1-6-18(23)24-11-13/h1-8,11-12H,9-10H2
InChIKeyNMQXEPABPCQYRK-UHFFFAOYSA-N
XLogP2.32
TPSA80.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.82
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(6-fluoropyridine-3-carbonyl)-11-oxido-3,6-diaza-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The IUPAC name of 2-(4-chlorophenyl)-3-(6-fluoropyridine-3-carbonyl)-11-oxido-3,6-diaza-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (CID 59026046) is 2-(4-chlorophenyl)-3-(6-fluoropyridine-3-carbonyl)-11-oxido-3,6-diaza-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(6-fluoropyridine-3-carbonyl)-11-oxido-3,6-diaza-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-(6-fluoropyridine-3-carbonyl)-11-oxido-3,6-diaza-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is O=C(c1ccc(F)nc1)N1CCN2C(=O)c3cc[n+]([O-])cc3C12c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(6-fluoropyridine-3-carbonyl)-11-oxido-3,6-diaza-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The InChIKey is NMQXEPABPCQYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN4O3/c22-15-4-2-14(3-5-15)21-17-12-25(30)8-7-16(17)20(29)27(21)10-9-26(21)19(28)13-1-6-18(23)24-11-13/h1-8,11-12H,9-10H2.
What are the key properties of 2-(4-chlorophenyl)-3-(6-fluoropyridine-3-carbonyl)-11-oxido-3,6-diaza-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
2-(4-chlorophenyl)-3-(6-fluoropyridine-3-carbonyl)-11-oxido-3,6-diaza-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one has a molecular weight of 424.82 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(6-fluoropyridine-3-carbonyl)-11-oxido-3,6-diaza-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is sourced from PubChem (CID 59026046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).