10-benzyl-15,16-dimethoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione;2,2,2-trifluoroacetic acid

C26H21F3N4O6 — CID 46904342

IUPAC10-benzyl-15,16-dimethoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione;2,2,2-trifluoroacetic acid
SMILESCOc1cc2nc3n(c(=O)c2cc1OC)-c1ncccc1C(=O)NC3Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H20N4O4.C2HF3O2/c1-31-19-12-16-17(13-20(19)32-2)26-22-18(11-14-7-4-3-5-8-14)27-23(29)15-9-6-10-25-21(15)28(22)24(16)30;3-2(4,5)1(6)7/h3-10,12-13,18H,11H2,1-2H3,(H,27,29);(H,6,7)
InChIKeyGRENXFYBPNTDST-UHFFFAOYSA-N
MW542.47 g/mol
LogP3.46
Rot. Bonds4

About 10-benzyl-15,16-dimethoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione;2,2,2-trifluoroacetic acid

10-benzyl-15,16-dimethoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione;2,2,2-trifluoroacetic acid (PubChem CID 46904342) has the molecular formula C26H21F3N4O6 and a molecular weight of 542.47 g/mol. Its IUPAC name is 10-benzyl-15,16-dimethoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name10-benzyl-15,16-dimethoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione;2,2,2-trifluoroacetic acid
PubChem CID46904342
Molecular FormulaC26H21F3N4O6
Molecular Weight542.47 g/mol
Exact Mass542.14
IUPAC Name10-benzyl-15,16-dimethoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione;2,2,2-trifluoroacetic acid
SMILESCOc1cc2nc3n(c(=O)c2cc1OC)-c1ncccc1C(=O)NC3Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H20N4O4.C2HF3O2/c1-31-19-12-16-17(13-20(19)32-2)26-22-18(11-14-7-4-3-5-8-14)27-23(29)15-9-6-10-25-21(15)28(22)24(16)30;3-2(4,5)1(6)7/h3-10,12-13,18H,11H2,1-2H3,(H,27,29);(H,6,7)
InChIKeyGRENXFYBPNTDST-UHFFFAOYSA-N
XLogP3.46
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 10-benzyl-15,16-dimethoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione;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 10-benzyl-15,16-dimethoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 10-benzyl-15,16-dimethoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione;2,2,2-trifluoroacetic acid (CID 46904342) is 10-benzyl-15,16-dimethoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 10-benzyl-15,16-dimethoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 10-benzyl-15,16-dimethoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione;2,2,2-trifluoroacetic acid is COc1cc2nc3n(c(=O)c2cc1OC)-c1ncccc1C(=O)NC3Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 10-benzyl-15,16-dimethoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione;2,2,2-trifluoroacetic acid?
The InChIKey is GRENXFYBPNTDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4.C2HF3O2/c1-31-19-12-16-17(13-20(19)32-2)26-22-18(11-14-7-4-3-5-8-14)27-23(29)15-9-6-10-25-21(15)28(22)24(16)30;3-2(4,5)1(6)7/h3-10,12-13,18H,11H2,1-2H3,(H,27,29);(H,6,7).
What are the key properties of 10-benzyl-15,16-dimethoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione;2,2,2-trifluoroacetic acid?
10-benzyl-15,16-dimethoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione;2,2,2-trifluoroacetic acid has a molecular weight of 542.47 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-15,16-dimethoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46904342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).