10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one

C16H7F4N2O+ — CID 20784009

IUPAC10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
SMILESO=c1n2ccc3cccc(c[n+]1-c1c(F)c(F)cc(F)c1F)c32
InChIInChI=1S/C16H7F4N2O/c17-10-6-11(18)13(20)15(12(10)19)22-7-9-3-1-2-8-4-5-21(14(8)9)16(22)23/h1-7H/q+1
InChIKeyKKLVBDGOGDCWLJ-UHFFFAOYSA-N
MW319.24 g/mol
LogP2.72
Rot. Bonds1

About 10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one

10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one (PubChem CID 20784009) has the molecular formula C16H7F4N2O+ and a molecular weight of 319.24 g/mol. Its IUPAC name is 10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one.

Molecular Properties

Compound Name10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
PubChem CID20784009
Molecular FormulaC16H7F4N2O+
Molecular Weight319.24 g/mol
Exact Mass319.05
IUPAC Name10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
SMILESO=c1n2ccc3cccc(c[n+]1-c1c(F)c(F)cc(F)c1F)c32
InChIInChI=1S/C16H7F4N2O/c17-10-6-11(18)13(20)15(12(10)19)22-7-9-3-1-2-8-4-5-21(14(8)9)16(22)23/h1-7H/q+1
InChIKeyKKLVBDGOGDCWLJ-UHFFFAOYSA-N
XLogP2.72
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
The IUPAC name of 10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one (CID 20784009) is 10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one.
What is the SMILES notation for 10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
The canonical SMILES for 10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one is O=c1n2ccc3cccc(c[n+]1-c1c(F)c(F)cc(F)c1F)c32.
What is the InChIKey of 10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
The InChIKey is KKLVBDGOGDCWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F4N2O/c17-10-6-11(18)13(20)15(12(10)19)22-7-9-3-1-2-8-4-5-21(14(8)9)16(22)23/h1-7H/q+1.
What are the key properties of 10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one has a molecular weight of 319.24 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one is sourced from PubChem (CID 20784009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).