(9R,13R)-5-ethyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)

C17H21F6N3O4 — CID 18455930

IUPAC(9R,13R)-5-ethyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1cnc2c(c1)C[C@@H]1CNC[C@@H](C)N21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3.2C2HF3O2/c1-3-10-4-11-5-12-8-14-6-9(2)16(12)13(11)15-7-10;2*3-2(4,5)1(6)7/h4,7,9,12,14H,3,5-6,8H2,1-2H3;2*(H,6,7)/t9-,12-;;/m1../s1
InChIKeyPUCQMKGFDMQOOY-SLNAEPSVSA-N
MW445.36 g/mol
LogP2.63
Rot. Bonds1

About (9R,13R)-5-ethyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)

(9R,13R)-5-ethyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid) (PubChem CID 18455930) has the molecular formula C17H21F6N3O4 and a molecular weight of 445.36 g/mol. Its IUPAC name is (9R,13R)-5-ethyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(9R,13R)-5-ethyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
PubChem CID18455930
Molecular FormulaC17H21F6N3O4
Molecular Weight445.36 g/mol
Exact Mass445.14
IUPAC Name(9R,13R)-5-ethyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1cnc2c(c1)C[C@@H]1CNC[C@@H](C)N21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3.2C2HF3O2/c1-3-10-4-11-5-12-8-14-6-9(2)16(12)13(11)15-7-10;2*3-2(4,5)1(6)7/h4,7,9,12,14H,3,5-6,8H2,1-2H3;2*(H,6,7)/t9-,12-;;/m1../s1
InChIKeyPUCQMKGFDMQOOY-SLNAEPSVSA-N
XLogP2.63
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (9R,13R)-5-ethyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,13R)-5-ethyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (9R,13R)-5-ethyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid) (CID 18455930) is (9R,13R)-5-ethyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (9R,13R)-5-ethyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (9R,13R)-5-ethyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid) is CCc1cnc2c(c1)C[C@@H]1CNC[C@@H](C)N21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (9R,13R)-5-ethyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PUCQMKGFDMQOOY-SLNAEPSVSA-N. The full InChI is InChI=1S/C13H19N3.2C2HF3O2/c1-3-10-4-11-5-12-8-14-6-9(2)16(12)13(11)15-7-10;2*3-2(4,5)1(6)7/h4,7,9,12,14H,3,5-6,8H2,1-2H3;2*(H,6,7)/t9-,12-;;/m1../s1.
What are the key properties of (9R,13R)-5-ethyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)?
(9R,13R)-5-ethyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 445.36 g/mol, XLogP of 2.63, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-5-ethyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 18455930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).