5-benzyl-12-methyl-N-(2-methylpropyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid

C23H24F3N5O3 — CID 118159513

IUPAC5-benzyl-12-methyl-N-(2-methylpropyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nnc2ccc3c(cc(C(=O)NCC(C)C)n3Cc3ccccc3)n12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N5O.C2HF3O2/c1-14(2)12-22-21(27)19-11-18-17(9-10-20-24-23-15(3)26(18)20)25(19)13-16-7-5-4-6-8-16;3-2(4,5)1(6)7/h4-11,14H,12-13H2,1-3H3,(H,22,27);(H,6,7)
InChIKeyQDKYDCJDNILUAZ-UHFFFAOYSA-N
MW475.47 g/mol
LogP4.06
Rot. Bonds5

About 5-benzyl-12-methyl-N-(2-methylpropyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid

5-benzyl-12-methyl-N-(2-methylpropyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118159513) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is 5-benzyl-12-methyl-N-(2-methylpropyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-benzyl-12-methyl-N-(2-methylpropyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118159513
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Name5-benzyl-12-methyl-N-(2-methylpropyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nnc2ccc3c(cc(C(=O)NCC(C)C)n3Cc3ccccc3)n12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N5O.C2HF3O2/c1-14(2)12-22-21(27)19-11-18-17(9-10-20-24-23-15(3)26(18)20)25(19)13-16-7-5-4-6-8-16;3-2(4,5)1(6)7/h4-11,14H,12-13H2,1-3H3,(H,22,27);(H,6,7)
InChIKeyQDKYDCJDNILUAZ-UHFFFAOYSA-N
XLogP4.06
TPSA101.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-benzyl-12-methyl-N-(2-methylpropyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-12-methyl-N-(2-methylpropyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-benzyl-12-methyl-N-(2-methylpropyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid (CID 118159513) is 5-benzyl-12-methyl-N-(2-methylpropyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-benzyl-12-methyl-N-(2-methylpropyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-benzyl-12-methyl-N-(2-methylpropyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1nnc2ccc3c(cc(C(=O)NCC(C)C)n3Cc3ccccc3)n12.O=C(O)C(F)(F)F.
What is the InChIKey of 5-benzyl-12-methyl-N-(2-methylpropyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QDKYDCJDNILUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O.C2HF3O2/c1-14(2)12-22-21(27)19-11-18-17(9-10-20-24-23-15(3)26(18)20)25(19)13-16-7-5-4-6-8-16;3-2(4,5)1(6)7/h4-11,14H,12-13H2,1-3H3,(H,22,27);(H,6,7).
What are the key properties of 5-benzyl-12-methyl-N-(2-methylpropyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid?
5-benzyl-12-methyl-N-(2-methylpropyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 475.47 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-12-methyl-N-(2-methylpropyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118159513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).