10-benzyl-16-chloro-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

C24H16ClF3N4O4 — CID 46904324

IUPAC10-benzyl-16-chloro-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
SMILESO=C(O)C(F)(F)F.O=C1NC(Cc2ccccc2)c2nc3ccc(Cl)cc3c(=O)n2-c2ncccc21
InChIInChI=1S/C22H15ClN4O2.C2HF3O2/c23-14-8-9-17-16(12-14)22(29)27-19-15(7-4-10-24-19)21(28)26-18(20(27)25-17)11-13-5-2-1-3-6-13;3-2(4,5)1(6)7/h1-10,12,18H,11H2,(H,26,28);(H,6,7)
InChIKeyAQWYTTXFGXXETG-UHFFFAOYSA-N
MW516.86 g/mol
LogP4.09
Rot. Bonds2

About 10-benzyl-16-chloro-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-benzyl-16-chloro-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 46904324) has the molecular formula C24H16ClF3N4O4 and a molecular weight of 516.86 g/mol. Its IUPAC name is 10-benzyl-16-chloro-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-benzyl-16-chloro-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 CID46904324
Molecular FormulaC24H16ClF3N4O4
Molecular Weight516.86 g/mol
Exact Mass516.08
IUPAC Name10-benzyl-16-chloro-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
SMILESO=C(O)C(F)(F)F.O=C1NC(Cc2ccccc2)c2nc3ccc(Cl)cc3c(=O)n2-c2ncccc21
InChIInChI=1S/C22H15ClN4O2.C2HF3O2/c23-14-8-9-17-16(12-14)22(29)27-19-15(7-4-10-24-19)21(28)26-18(20(27)25-17)11-13-5-2-1-3-6-13;3-2(4,5)1(6)7/h1-10,12,18H,11H2,(H,26,28);(H,6,7)
InChIKeyAQWYTTXFGXXETG-UHFFFAOYSA-N
XLogP4.09
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.86
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 10-benzyl-16-chloro-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-benzyl-16-chloro-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-benzyl-16-chloro-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 46904324) is 10-benzyl-16-chloro-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-benzyl-16-chloro-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-benzyl-16-chloro-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 O=C(O)C(F)(F)F.O=C1NC(Cc2ccccc2)c2nc3ccc(Cl)cc3c(=O)n2-c2ncccc21.
What is the InChIKey of 10-benzyl-16-chloro-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 AQWYTTXFGXXETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O2.C2HF3O2/c23-14-8-9-17-16(12-14)22(29)27-19-15(7-4-10-24-19)21(28)26-18(20(27)25-17)11-13-5-2-1-3-6-13;3-2(4,5)1(6)7/h1-10,12,18H,11H2,(H,26,28);(H,6,7).
What are the key properties of 10-benzyl-16-chloro-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-benzyl-16-chloro-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 516.86 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-16-chloro-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 46904324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).