10-[3,5-bis(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one

C34H19F7N4O2+2 — CID 91454723

IUPAC10-[3,5-bis(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
SMILESO=c1n2ccc3cccc(c[n+]1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c32.O=c1n2ccc3cccc(c[n+]1-c1ccccc1F)c32
InChIInChI=1S/C18H9F6N2O.C16H10FN2O/c19-17(20,21)12-6-13(18(22,23)24)8-14(7-12)26-9-11-3-1-2-10-4-5-25(15(10)11)16(26)27;17-13-6-1-2-7-14(13)19-10-12-5-3-4-11-8-9-18(15(11)12)16(19)20/h1-9H;1-10H/q2*+1
InChIKeyOKBHMZCHBXKAOH-UHFFFAOYSA-N
MW648.54 g/mol
LogP6.51
Rot. Bonds2

About 10-[3,5-bis(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one

10-[3,5-bis(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one (PubChem CID 91454723) has the molecular formula C34H19F7N4O2+2 and a molecular weight of 648.54 g/mol. Its IUPAC name is 10-[3,5-bis(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one.

Molecular Properties

Compound Name10-[3,5-bis(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
PubChem CID91454723
Molecular FormulaC34H19F7N4O2+2
Molecular Weight648.54 g/mol
Exact Mass648.14
IUPAC Name10-[3,5-bis(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
SMILESO=c1n2ccc3cccc(c[n+]1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c32.O=c1n2ccc3cccc(c[n+]1-c1ccccc1F)c32
InChIInChI=1S/C18H9F6N2O.C16H10FN2O/c19-17(20,21)12-6-13(18(22,23)24)8-14(7-12)26-9-11-3-1-2-10-4-5-25(15(10)11)16(26)27;17-13-6-1-2-7-14(13)19-10-12-5-3-4-11-8-9-18(15(11)12)16(19)20/h1-9H;1-10H/q2*+1
InChIKeyOKBHMZCHBXKAOH-UHFFFAOYSA-N
XLogP6.51
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.54
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10-[3,5-bis(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3,5-bis(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
The IUPAC name of 10-[3,5-bis(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one (CID 91454723) is 10-[3,5-bis(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluorophenyl)-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-[3,5-bis(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
The canonical SMILES for 10-[3,5-bis(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluorophenyl)-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-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c32.O=c1n2ccc3cccc(c[n+]1-c1ccccc1F)c32.
What is the InChIKey of 10-[3,5-bis(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
The InChIKey is OKBHMZCHBXKAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F6N2O.C16H10FN2O/c19-17(20,21)12-6-13(18(22,23)24)8-14(7-12)26-9-11-3-1-2-10-4-5-25(15(10)11)16(26)27;17-13-6-1-2-7-14(13)19-10-12-5-3-4-11-8-9-18(15(11)12)16(19)20/h1-9H;1-10H/q2*+1.
What are the key properties of 10-[3,5-bis(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
10-[3,5-bis(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one has a molecular weight of 648.54 g/mol, XLogP of 6.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3,5-bis(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one is sourced from PubChem (CID 91454723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).