4-(2,6-dimethylphenyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;2,2,2-trifluoroacetic acid

C24H18F4N4O2 — CID 66887125

IUPAC4-(2,6-dimethylphenyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C)c1-c1nc2c([nH]1)-c1ccc(F)cc1Nc1ncccc1-2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H17FN4.C2HF3O2/c1-12-5-3-6-13(2)18(12)22-26-19-15-9-8-14(23)11-17(15)25-21-16(20(19)27-22)7-4-10-24-21;3-2(4,5)1(6)7/h3-11H,1-2H3,(H,24,25)(H,26,27);(H,6,7)
InChIKeyUQHUUASBQKLAIZ-UHFFFAOYSA-N
MW470.43 g/mol
LogP6.25
Rot. Bonds1

About 4-(2,6-dimethylphenyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;2,2,2-trifluoroacetic acid

4-(2,6-dimethylphenyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;2,2,2-trifluoroacetic acid (PubChem CID 66887125) has the molecular formula C24H18F4N4O2 and a molecular weight of 470.43 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;2,2,2-trifluoroacetic acid
PubChem CID66887125
Molecular FormulaC24H18F4N4O2
Molecular Weight470.43 g/mol
Exact Mass470.14
IUPAC Name4-(2,6-dimethylphenyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C)c1-c1nc2c([nH]1)-c1ccc(F)cc1Nc1ncccc1-2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H17FN4.C2HF3O2/c1-12-5-3-6-13(2)18(12)22-26-19-15-9-8-14(23)11-17(15)25-21-16(20(19)27-22)7-4-10-24-21;3-2(4,5)1(6)7/h3-11H,1-2H3,(H,24,25)(H,26,27);(H,6,7)
InChIKeyUQHUUASBQKLAIZ-UHFFFAOYSA-N
XLogP6.25
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.43
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-(2,6-dimethylphenyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2,6-dimethylphenyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;2,2,2-trifluoroacetic acid (CID 66887125) is 4-(2,6-dimethylphenyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2,6-dimethylphenyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2,6-dimethylphenyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;2,2,2-trifluoroacetic acid is Cc1cccc(C)c1-c1nc2c([nH]1)-c1ccc(F)cc1Nc1ncccc1-2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2,6-dimethylphenyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;2,2,2-trifluoroacetic acid?
The InChIKey is UQHUUASBQKLAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4.C2HF3O2/c1-12-5-3-6-13(2)18(12)22-26-19-15-9-8-14(23)11-17(15)25-21-16(20(19)27-22)7-4-10-24-21;3-2(4,5)1(6)7/h3-11H,1-2H3,(H,24,25)(H,26,27);(H,6,7).
What are the key properties of 4-(2,6-dimethylphenyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;2,2,2-trifluoroacetic acid?
4-(2,6-dimethylphenyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;2,2,2-trifluoroacetic acid has a molecular weight of 470.43 g/mol, XLogP of 6.25, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66887125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).