2-(4-chlorophenyl)-3-(6-chloropyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

C21H14Cl2N4O2 — CID 59025937

IUPAC2-(4-chlorophenyl)-3-(6-chloropyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESO=C(c1cccc(Cl)n1)N1CCN2C(=O)c3ccncc3C12c1ccc(Cl)cc1
InChIInChI=1S/C21H14Cl2N4O2/c22-14-6-4-13(5-7-14)21-16-12-24-9-8-15(16)19(28)26(21)10-11-27(21)20(29)17-2-1-3-18(23)25-17/h1-9,12H,10-11H2
InChIKeyCMPASGWYFDMGDF-UHFFFAOYSA-N
MW425.28 g/mol
LogP3.60
Rot. Bonds2

About 2-(4-chlorophenyl)-3-(6-chloropyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

2-(4-chlorophenyl)-3-(6-chloropyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (PubChem CID 59025937) has the molecular formula C21H14Cl2N4O2 and a molecular weight of 425.28 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(6-chloropyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(6-chloropyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
PubChem CID59025937
Molecular FormulaC21H14Cl2N4O2
Molecular Weight425.28 g/mol
Exact Mass424.05
IUPAC Name2-(4-chlorophenyl)-3-(6-chloropyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESO=C(c1cccc(Cl)n1)N1CCN2C(=O)c3ccncc3C12c1ccc(Cl)cc1
InChIInChI=1S/C21H14Cl2N4O2/c22-14-6-4-13(5-7-14)21-16-12-24-9-8-15(16)19(28)26(21)10-11-27(21)20(29)17-2-1-3-18(23)25-17/h1-9,12H,10-11H2
InChIKeyCMPASGWYFDMGDF-UHFFFAOYSA-N
XLogP3.60
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(6-chloropyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The IUPAC name of 2-(4-chlorophenyl)-3-(6-chloropyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (CID 59025937) is 2-(4-chlorophenyl)-3-(6-chloropyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(6-chloropyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-(6-chloropyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is O=C(c1cccc(Cl)n1)N1CCN2C(=O)c3ccncc3C12c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(6-chloropyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The InChIKey is CMPASGWYFDMGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N4O2/c22-14-6-4-13(5-7-14)21-16-12-24-9-8-15(16)19(28)26(21)10-11-27(21)20(29)17-2-1-3-18(23)25-17/h1-9,12H,10-11H2.
What are the key properties of 2-(4-chlorophenyl)-3-(6-chloropyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
2-(4-chlorophenyl)-3-(6-chloropyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one has a molecular weight of 425.28 g/mol, XLogP of 3.60, 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-chloropyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is sourced from PubChem (CID 59025937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).