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

C22H15ClFN3O3 — CID 70807543

IUPAC(2R)-2-(4-chlorophenyl)-3-(4-fluorobenzoyl)-11-oxido-3,6-diaza-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESO=C(c1ccc(F)cc1)N1CCN2C(=O)c3cc[n+]([O-])cc3[C@]12c1ccc(Cl)cc1
InChIInChI=1S/C22H15ClFN3O3/c23-16-5-3-15(4-6-16)22-19-13-25(30)10-9-18(19)21(29)27(22)12-11-26(22)20(28)14-1-7-17(24)8-2-14/h1-10,13H,11-12H2/t22-/m1/s1
InChIKeyXCMNIDOWDVFSGT-JOCHJYFZSA-N
MW423.83 g/mol
LogP2.93
Rot. Bonds2

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

(2R)-2-(4-chlorophenyl)-3-(4-fluorobenzoyl)-11-oxido-3,6-diaza-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (PubChem CID 70807543) has the molecular formula C22H15ClFN3O3 and a molecular weight of 423.83 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-3-(4-fluorobenzoyl)-11-oxido-3,6-diaza-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)-3-(4-fluorobenzoyl)-11-oxido-3,6-diaza-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
PubChem CID70807543
Molecular FormulaC22H15ClFN3O3
Molecular Weight423.83 g/mol
Exact Mass423.08
IUPAC Name(2R)-2-(4-chlorophenyl)-3-(4-fluorobenzoyl)-11-oxido-3,6-diaza-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESO=C(c1ccc(F)cc1)N1CCN2C(=O)c3cc[n+]([O-])cc3[C@]12c1ccc(Cl)cc1
InChIInChI=1S/C22H15ClFN3O3/c23-16-5-3-15(4-6-16)22-19-13-25(30)10-9-18(19)21(29)27(22)12-11-26(22)20(28)14-1-7-17(24)8-2-14/h1-10,13H,11-12H2/t22-/m1/s1
InChIKeyXCMNIDOWDVFSGT-JOCHJYFZSA-N
XLogP2.93
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.83
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (2R)-2-(4-chlorophenyl)-3-(4-fluorobenzoyl)-11-oxido-3,6-diaza-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The IUPAC name of (2R)-2-(4-chlorophenyl)-3-(4-fluorobenzoyl)-11-oxido-3,6-diaza-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (CID 70807543) is (2R)-2-(4-chlorophenyl)-3-(4-fluorobenzoyl)-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 (2R)-2-(4-chlorophenyl)-3-(4-fluorobenzoyl)-11-oxido-3,6-diaza-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The canonical SMILES for (2R)-2-(4-chlorophenyl)-3-(4-fluorobenzoyl)-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)cc1)N1CCN2C(=O)c3cc[n+]([O-])cc3[C@]12c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-(4-chlorophenyl)-3-(4-fluorobenzoyl)-11-oxido-3,6-diaza-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The InChIKey is XCMNIDOWDVFSGT-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H15ClFN3O3/c23-16-5-3-15(4-6-16)22-19-13-25(30)10-9-18(19)21(29)27(22)12-11-26(22)20(28)14-1-7-17(24)8-2-14/h1-10,13H,11-12H2/t22-/m1/s1.
What are the key properties of (2R)-2-(4-chlorophenyl)-3-(4-fluorobenzoyl)-11-oxido-3,6-diaza-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
(2R)-2-(4-chlorophenyl)-3-(4-fluorobenzoyl)-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 423.83 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)-3-(4-fluorobenzoyl)-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 70807543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).