2-(4-chlorophenyl)-N-(4-fluorophenyl)-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide

C22H16ClFN4O2 — CID 118725543

IUPAC2-(4-chlorophenyl)-N-(4-fluorophenyl)-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCN2C(=O)c3ccncc3C12c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClFN4O2/c23-15-3-1-14(2-4-15)22-19-13-25-10-9-18(19)20(29)27(22)11-12-28(22)21(30)26-17-7-5-16(24)6-8-17/h1-10,13H,11-12H2,(H,26,30)
InChIKeyALEXRJFKHPGKAK-UHFFFAOYSA-N
MW422.85 g/mol
LogP4.08
Rot. Bonds2

About 2-(4-chlorophenyl)-N-(4-fluorophenyl)-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide

2-(4-chlorophenyl)-N-(4-fluorophenyl)-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide (PubChem CID 118725543) has the molecular formula C22H16ClFN4O2 and a molecular weight of 422.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-(4-fluorophenyl)-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-(4-fluorophenyl)-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide
PubChem CID118725543
Molecular FormulaC22H16ClFN4O2
Molecular Weight422.85 g/mol
Exact Mass422.09
IUPAC Name2-(4-chlorophenyl)-N-(4-fluorophenyl)-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCN2C(=O)c3ccncc3C12c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClFN4O2/c23-15-3-1-14(2-4-15)22-19-13-25-10-9-18(19)20(29)27(22)11-12-28(22)21(30)26-17-7-5-16(24)6-8-17/h1-10,13H,11-12H2,(H,26,30)
InChIKeyALEXRJFKHPGKAK-UHFFFAOYSA-N
XLogP4.08
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.85
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-(4-fluorophenyl)-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-(4-fluorophenyl)-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide (CID 118725543) is 2-(4-chlorophenyl)-N-(4-fluorophenyl)-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-(4-fluorophenyl)-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-(4-fluorophenyl)-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide is O=C(Nc1ccc(F)cc1)N1CCN2C(=O)c3ccncc3C12c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-(4-fluorophenyl)-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide?
The InChIKey is ALEXRJFKHPGKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O2/c23-15-3-1-14(2-4-15)22-19-13-25-10-9-18(19)20(29)27(22)11-12-28(22)21(30)26-17-7-5-16(24)6-8-17/h1-10,13H,11-12H2,(H,26,30).
What are the key properties of 2-(4-chlorophenyl)-N-(4-fluorophenyl)-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide?
2-(4-chlorophenyl)-N-(4-fluorophenyl)-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide has a molecular weight of 422.85 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-(4-fluorophenyl)-7-oxo-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-3-carboxamide is sourced from PubChem (CID 118725543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).