5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene;2,2,2-trifluoroacetic acid

C22H20F3N3O3 — CID 171924276

IUPAC5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene;2,2,2-trifluoroacetic acid
SMILESC1=CC=Cc2ccccc2C=NCOC=C/C=N\C=C/N=C/C=C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19N3O.C2HF3O2/c1-2-4-9-19-10-5-6-11-20(19)17-23-18-24-16-8-13-22-15-14-21-12-7-3-1;3-2(4,5)1(6)7/h1-17H,18H2;(H,6,7)/b2-1?,7-3?,9-4?,15-14?,16-8?,21-12+,22-13-,23-17?;
InChIKeyKGIPHBWRJFXUDD-VEDSAGPQSA-N
MW431.41 g/mol
LogP4.98
Rot. Bonds

About 5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene;2,2,2-trifluoroacetic acid

5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene;2,2,2-trifluoroacetic acid (PubChem CID 171924276) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene;2,2,2-trifluoroacetic acid
PubChem CID171924276
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene;2,2,2-trifluoroacetic acid
SMILESC1=CC=Cc2ccccc2C=NCOC=C/C=N\C=C/N=C/C=C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19N3O.C2HF3O2/c1-2-4-9-19-10-5-6-11-20(19)17-23-18-24-16-8-13-22-15-14-21-12-7-3-1;3-2(4,5)1(6)7/h1-17H,18H2;(H,6,7)/b2-1?,7-3?,9-4?,15-14?,16-8?,21-12+,22-13-,23-17?;
InChIKeyKGIPHBWRJFXUDD-VEDSAGPQSA-N
XLogP4.98
TPSA83.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene;2,2,2-trifluoroacetic acid (CID 171924276) is 5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene;2,2,2-trifluoroacetic acid is C1=CC=Cc2ccccc2C=NCOC=C/C=N\C=C/N=C/C=C1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene;2,2,2-trifluoroacetic acid?
The InChIKey is KGIPHBWRJFXUDD-VEDSAGPQSA-N. The full InChI is InChI=1S/C20H19N3O.C2HF3O2/c1-2-4-9-19-10-5-6-11-20(19)17-23-18-24-16-8-13-22-15-14-21-12-7-3-1;3-2(4,5)1(6)7/h1-17H,18H2;(H,6,7)/b2-1?,7-3?,9-4?,15-14?,16-8?,21-12+,22-13-,23-17?;.
What are the key properties of 5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene;2,2,2-trifluoroacetic acid?
5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene;2,2,2-trifluoroacetic acid has a molecular weight of 431.41 g/mol, XLogP of 4.98, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171924276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).