10-ethyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid

C20H17F3N4O5 — CID 46904424

IUPAC10-ethyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid
SMILESCCC1NC(=O)c2cccnc2-n2c1nc1ccc(OC)cc1c2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16N4O3.C2HF3O2/c1-3-13-16-20-14-7-6-10(25-2)9-12(14)18(24)22(16)15-11(17(23)21-13)5-4-8-19-15;3-2(4,5)1(6)7/h4-9,13H,3H2,1-2H3,(H,21,23);(H,6,7)
InChIKeyWURFJYGXFUAZRF-UHFFFAOYSA-N
MW450.37 g/mol
LogP2.62
Rot. Bonds2

About 10-ethyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid

10-ethyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid (PubChem CID 46904424) has the molecular formula C20H17F3N4O5 and a molecular weight of 450.37 g/mol. Its IUPAC name is 10-ethyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name10-ethyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid
PubChem CID46904424
Molecular FormulaC20H17F3N4O5
Molecular Weight450.37 g/mol
Exact Mass450.12
IUPAC Name10-ethyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid
SMILESCCC1NC(=O)c2cccnc2-n2c1nc1ccc(OC)cc1c2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16N4O3.C2HF3O2/c1-3-13-16-20-14-7-6-10(25-2)9-12(14)18(24)22(16)15-11(17(23)21-13)5-4-8-19-15;3-2(4,5)1(6)7/h4-9,13H,3H2,1-2H3,(H,21,23);(H,6,7)
InChIKeyWURFJYGXFUAZRF-UHFFFAOYSA-N
XLogP2.62
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 10-ethyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-ethyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 10-ethyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid (CID 46904424) is 10-ethyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 10-ethyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 10-ethyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid is CCC1NC(=O)c2cccnc2-n2c1nc1ccc(OC)cc1c2=O.O=C(O)C(F)(F)F.
What is the InChIKey of 10-ethyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid?
The InChIKey is WURFJYGXFUAZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3.C2HF3O2/c1-3-13-16-20-14-7-6-10(25-2)9-12(14)18(24)22(16)15-11(17(23)21-13)5-4-8-19-15;3-2(4,5)1(6)7/h4-9,13H,3H2,1-2H3,(H,21,23);(H,6,7).
What are the key properties of 10-ethyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid?
10-ethyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid has a molecular weight of 450.37 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-16-methoxy-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13(18),14,16-heptaene-8,19-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46904424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).