6,22-diamino-3-methyl-14-(2,2,2-trifluoroacetyl)-11,17-dioxa-2,4,14-triazatricyclo[16.4.0.05,10]docosa-1(22),5,7,9,18,20-hexaene-8,20-dicarboxamide

C22H26F3N7O5 — CID 162616508

IUPAC6,22-diamino-3-methyl-14-(2,2,2-trifluoroacetyl)-11,17-dioxa-2,4,14-triazatricyclo[16.4.0.05,10]docosa-1(22),5,7,9,18,20-hexaene-8,20-dicarboxamide
SMILESCC1Nc2c(N)cc(C(N)=O)cc2OCCN(C(=O)C(F)(F)F)CCOc2cc(C(N)=O)cc(N)c2N1
InChIInChI=1S/C22H26F3N7O5/c1-10-30-17-13(26)6-11(19(28)33)8-15(17)36-4-2-32(21(35)22(23,24)25)3-5-37-16-9-12(20(29)34)7-14(27)18(16)31-10/h6-10,30-31H,2-5,26-27H2,1H3,(H2,28,33)(H2,29,34)
InChIKeyULAZZVMXGODOAU-UHFFFAOYSA-N
MW525.49 g/mol
LogP1.08
Rot. Bonds2

About 6,22-diamino-3-methyl-14-(2,2,2-trifluoroacetyl)-11,17-dioxa-2,4,14-triazatricyclo[16.4.0.05,10]docosa-1(22),5,7,9,18,20-hexaene-8,20-dicarboxamide

6,22-diamino-3-methyl-14-(2,2,2-trifluoroacetyl)-11,17-dioxa-2,4,14-triazatricyclo[16.4.0.05,10]docosa-1(22),5,7,9,18,20-hexaene-8,20-dicarboxamide (PubChem CID 162616508) has the molecular formula C22H26F3N7O5 and a molecular weight of 525.49 g/mol. Its IUPAC name is 6,22-diamino-3-methyl-14-(2,2,2-trifluoroacetyl)-11,17-dioxa-2,4,14-triazatricyclo[16.4.0.05,10]docosa-1(22),5,7,9,18,20-hexaene-8,20-dicarboxamide.

Molecular Properties

Compound Name6,22-diamino-3-methyl-14-(2,2,2-trifluoroacetyl)-11,17-dioxa-2,4,14-triazatricyclo[16.4.0.05,10]docosa-1(22),5,7,9,18,20-hexaene-8,20-dicarboxamide
PubChem CID162616508
Molecular FormulaC22H26F3N7O5
Molecular Weight525.49 g/mol
Exact Mass525.19
IUPAC Name6,22-diamino-3-methyl-14-(2,2,2-trifluoroacetyl)-11,17-dioxa-2,4,14-triazatricyclo[16.4.0.05,10]docosa-1(22),5,7,9,18,20-hexaene-8,20-dicarboxamide
SMILESCC1Nc2c(N)cc(C(N)=O)cc2OCCN(C(=O)C(F)(F)F)CCOc2cc(C(N)=O)cc(N)c2N1
InChIInChI=1S/C22H26F3N7O5/c1-10-30-17-13(26)6-11(19(28)33)8-15(17)36-4-2-32(21(35)22(23,24)25)3-5-37-16-9-12(20(29)34)7-14(27)18(16)31-10/h6-10,30-31H,2-5,26-27H2,1H3,(H2,28,33)(H2,29,34)
InChIKeyULAZZVMXGODOAU-UHFFFAOYSA-N
XLogP1.08
TPSA201.05 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.49
LogP ≤ 51.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 6,22-diamino-3-methyl-14-(2,2,2-trifluoroacetyl)-11,17-dioxa-2,4,14-triazatricyclo[16.4.0.05,10]docosa-1(22),5,7,9,18,20-hexaene-8,20-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,22-diamino-3-methyl-14-(2,2,2-trifluoroacetyl)-11,17-dioxa-2,4,14-triazatricyclo[16.4.0.05,10]docosa-1(22),5,7,9,18,20-hexaene-8,20-dicarboxamide?
The IUPAC name of 6,22-diamino-3-methyl-14-(2,2,2-trifluoroacetyl)-11,17-dioxa-2,4,14-triazatricyclo[16.4.0.05,10]docosa-1(22),5,7,9,18,20-hexaene-8,20-dicarboxamide (CID 162616508) is 6,22-diamino-3-methyl-14-(2,2,2-trifluoroacetyl)-11,17-dioxa-2,4,14-triazatricyclo[16.4.0.05,10]docosa-1(22),5,7,9,18,20-hexaene-8,20-dicarboxamide.
What is the SMILES notation for 6,22-diamino-3-methyl-14-(2,2,2-trifluoroacetyl)-11,17-dioxa-2,4,14-triazatricyclo[16.4.0.05,10]docosa-1(22),5,7,9,18,20-hexaene-8,20-dicarboxamide?
The canonical SMILES for 6,22-diamino-3-methyl-14-(2,2,2-trifluoroacetyl)-11,17-dioxa-2,4,14-triazatricyclo[16.4.0.05,10]docosa-1(22),5,7,9,18,20-hexaene-8,20-dicarboxamide is CC1Nc2c(N)cc(C(N)=O)cc2OCCN(C(=O)C(F)(F)F)CCOc2cc(C(N)=O)cc(N)c2N1.
What is the InChIKey of 6,22-diamino-3-methyl-14-(2,2,2-trifluoroacetyl)-11,17-dioxa-2,4,14-triazatricyclo[16.4.0.05,10]docosa-1(22),5,7,9,18,20-hexaene-8,20-dicarboxamide?
The InChIKey is ULAZZVMXGODOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7O5/c1-10-30-17-13(26)6-11(19(28)33)8-15(17)36-4-2-32(21(35)22(23,24)25)3-5-37-16-9-12(20(29)34)7-14(27)18(16)31-10/h6-10,30-31H,2-5,26-27H2,1H3,(H2,28,33)(H2,29,34).
What are the key properties of 6,22-diamino-3-methyl-14-(2,2,2-trifluoroacetyl)-11,17-dioxa-2,4,14-triazatricyclo[16.4.0.05,10]docosa-1(22),5,7,9,18,20-hexaene-8,20-dicarboxamide?
6,22-diamino-3-methyl-14-(2,2,2-trifluoroacetyl)-11,17-dioxa-2,4,14-triazatricyclo[16.4.0.05,10]docosa-1(22),5,7,9,18,20-hexaene-8,20-dicarboxamide has a molecular weight of 525.49 g/mol, XLogP of 1.08, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,22-diamino-3-methyl-14-(2,2,2-trifluoroacetyl)-11,17-dioxa-2,4,14-triazatricyclo[16.4.0.05,10]docosa-1(22),5,7,9,18,20-hexaene-8,20-dicarboxamide is sourced from PubChem (CID 162616508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).