5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-ol;2,2,2-trifluoroacetic acid

C19H17F3N4O3 — CID 118159932

IUPAC5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-ol;2,2,2-trifluoroacetic acid
SMILESCc1cc2c(cc(O)c3nnc(C)n32)n1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16N4O.C2HF3O2/c1-11-8-15-14(20(11)10-13-6-4-3-5-7-13)9-16(22)17-19-18-12(2)21(15)17;3-2(4,5)1(6)7/h3-9,22H,10H2,1-2H3;(H,6,7)
InChIKeyZEBHSCNWQNZRIA-UHFFFAOYSA-N
MW406.36 g/mol
LogP3.69
Rot. Bonds2

About 5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-ol;2,2,2-trifluoroacetic acid

5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-ol;2,2,2-trifluoroacetic acid (PubChem CID 118159932) has the molecular formula C19H17F3N4O3 and a molecular weight of 406.36 g/mol. Its IUPAC name is 5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-ol;2,2,2-trifluoroacetic acid
PubChem CID118159932
Molecular FormulaC19H17F3N4O3
Molecular Weight406.36 g/mol
Exact Mass406.13
IUPAC Name5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-ol;2,2,2-trifluoroacetic acid
SMILESCc1cc2c(cc(O)c3nnc(C)n32)n1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16N4O.C2HF3O2/c1-11-8-15-14(20(11)10-13-6-4-3-5-7-13)9-16(22)17-19-18-12(2)21(15)17;3-2(4,5)1(6)7/h3-9,22H,10H2,1-2H3;(H,6,7)
InChIKeyZEBHSCNWQNZRIA-UHFFFAOYSA-N
XLogP3.69
TPSA92.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-ol;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-ol;2,2,2-trifluoroacetic acid (CID 118159932) is 5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-ol;2,2,2-trifluoroacetic acid is Cc1cc2c(cc(O)c3nnc(C)n32)n1Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-ol;2,2,2-trifluoroacetic acid?
The InChIKey is ZEBHSCNWQNZRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O.C2HF3O2/c1-11-8-15-14(20(11)10-13-6-4-3-5-7-13)9-16(22)17-19-18-12(2)21(15)17;3-2(4,5)1(6)7/h3-9,22H,10H2,1-2H3;(H,6,7).
What are the key properties of 5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-ol;2,2,2-trifluoroacetic acid?
5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-ol;2,2,2-trifluoroacetic acid has a molecular weight of 406.36 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118159932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).