10-ethyl-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

C21H19F3N4O6 — CID 46904428

IUPAC10-ethyl-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
SMILESCCC1NC(=O)c2cccnc2-n2c1nc1cc(OC)c(OC)cc1c2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18N4O4.C2HF3O2/c1-4-12-17-21-13-9-15(27-3)14(26-2)8-11(13)19(25)23(17)16-10(18(24)22-12)6-5-7-20-16;3-2(4,5)1(6)7/h5-9,12H,4H2,1-3H3,(H,22,24);(H,6,7)
InChIKeyKJZIQTSCHAPLAM-UHFFFAOYSA-N
MW480.40 g/mol
LogP2.63
Rot. Bonds3

About 10-ethyl-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-ethyl-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 46904428) has the molecular formula C21H19F3N4O6 and a molecular weight of 480.40 g/mol. Its IUPAC name is 10-ethyl-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-ethyl-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 CID46904428
Molecular FormulaC21H19F3N4O6
Molecular Weight480.40 g/mol
Exact Mass480.13
IUPAC Name10-ethyl-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
SMILESCCC1NC(=O)c2cccnc2-n2c1nc1cc(OC)c(OC)cc1c2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18N4O4.C2HF3O2/c1-4-12-17-21-13-9-15(27-3)14(26-2)8-11(13)19(25)23(17)16-10(18(24)22-12)6-5-7-20-16;3-2(4,5)1(6)7/h5-9,12H,4H2,1-3H3,(H,22,24);(H,6,7)
InChIKeyKJZIQTSCHAPLAM-UHFFFAOYSA-N
XLogP2.63
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.40
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 10-ethyl-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

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Frequently Asked Questions

What is the IUPAC name of 10-ethyl-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-ethyl-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 46904428) is 10-ethyl-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-ethyl-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-ethyl-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 CCC1NC(=O)c2cccnc2-n2c1nc1cc(OC)c(OC)cc1c2=O.O=C(O)C(F)(F)F.
What is the InChIKey of 10-ethyl-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 KJZIQTSCHAPLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4.C2HF3O2/c1-4-12-17-21-13-9-15(27-3)14(26-2)8-11(13)19(25)23(17)16-10(18(24)22-12)6-5-7-20-16;3-2(4,5)1(6)7/h5-9,12H,4H2,1-3H3,(H,22,24);(H,6,7).
What are the key properties of 10-ethyl-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-ethyl-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 480.40 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-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 46904428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).