10-propyl-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

C20H17F3N4O4 — CID 46904442

IUPAC10-propyl-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
SMILESCCCC1NC(=O)c2cccnc2-n2c1nc1ccccc1c2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16N4O2.C2HF3O2/c1-2-6-14-16-20-13-9-4-3-7-11(13)18(24)22(16)15-12(17(23)21-14)8-5-10-19-15;3-2(4,5)1(6)7/h3-5,7-10,14H,2,6H2,1H3,(H,21,23);(H,6,7)
InChIKeyLZTUGCSDQRHCBM-UHFFFAOYSA-N
MW434.37 g/mol
LogP3.00
Rot. Bonds2

About 10-propyl-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-propyl-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 46904442) has the molecular formula C20H17F3N4O4 and a molecular weight of 434.37 g/mol. Its IUPAC name is 10-propyl-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-propyl-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 CID46904442
Molecular FormulaC20H17F3N4O4
Molecular Weight434.37 g/mol
Exact Mass434.12
IUPAC Name10-propyl-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
SMILESCCCC1NC(=O)c2cccnc2-n2c1nc1ccccc1c2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16N4O2.C2HF3O2/c1-2-6-14-16-20-13-9-4-3-7-11(13)18(24)22(16)15-12(17(23)21-14)8-5-10-19-15;3-2(4,5)1(6)7/h3-5,7-10,14H,2,6H2,1H3,(H,21,23);(H,6,7)
InChIKeyLZTUGCSDQRHCBM-UHFFFAOYSA-N
XLogP3.00
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 10-propyl-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-propyl-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-propyl-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 46904442) is 10-propyl-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-propyl-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-propyl-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 CCCC1NC(=O)c2cccnc2-n2c1nc1ccccc1c2=O.O=C(O)C(F)(F)F.
What is the InChIKey of 10-propyl-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 LZTUGCSDQRHCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2.C2HF3O2/c1-2-6-14-16-20-13-9-4-3-7-11(13)18(24)22(16)15-12(17(23)21-14)8-5-10-19-15;3-2(4,5)1(6)7/h3-5,7-10,14H,2,6H2,1H3,(H,21,23);(H,6,7).
What are the key properties of 10-propyl-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-propyl-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 434.37 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-propyl-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 46904442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).