(9R,13R)-4-(1-ethoxybutyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)

C21H29F6N3O5 — CID 21044413

IUPAC(9R,13R)-4-(1-ethoxybutyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
SMILESCCCC(OCC)c1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O.2C2HF3O2/c1-4-6-16(21-5-2)15-8-7-13-9-14-11-18-10-12(3)20(14)17(13)19-15;2*3-2(4,5)1(6)7/h7-8,12,14,16,18H,4-6,9-11H2,1-3H3;2*(H,6,7)/t12-,14-,16?;;/m1../s1
InChIKeyQDBIQDMNWCNHLG-GGSYEMDXSA-N
MW517.47 g/mol
LogP3.95
Rot. Bonds5

About (9R,13R)-4-(1-ethoxybutyl)-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)-4-(1-ethoxybutyl)-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 21044413) has the molecular formula C21H29F6N3O5 and a molecular weight of 517.47 g/mol. Its IUPAC name is (9R,13R)-4-(1-ethoxybutyl)-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)-4-(1-ethoxybutyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
PubChem CID21044413
Molecular FormulaC21H29F6N3O5
Molecular Weight517.47 g/mol
Exact Mass517.20
IUPAC Name(9R,13R)-4-(1-ethoxybutyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
SMILESCCCC(OCC)c1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O.2C2HF3O2/c1-4-6-16(21-5-2)15-8-7-13-9-14-11-18-10-12(3)20(14)17(13)19-15;2*3-2(4,5)1(6)7/h7-8,12,14,16,18H,4-6,9-11H2,1-3H3;2*(H,6,7)/t12-,14-,16?;;/m1../s1
InChIKeyQDBIQDMNWCNHLG-GGSYEMDXSA-N
XLogP3.95
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.47
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9R,13R)-4-(1-ethoxybutyl)-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)-4-(1-ethoxybutyl)-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)-4-(1-ethoxybutyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid) (CID 21044413) is (9R,13R)-4-(1-ethoxybutyl)-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)-4-(1-ethoxybutyl)-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)-4-(1-ethoxybutyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid) is CCCC(OCC)c1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (9R,13R)-4-(1-ethoxybutyl)-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 QDBIQDMNWCNHLG-GGSYEMDXSA-N. The full InChI is InChI=1S/C17H27N3O.2C2HF3O2/c1-4-6-16(21-5-2)15-8-7-13-9-14-11-18-10-12(3)20(14)17(13)19-15;2*3-2(4,5)1(6)7/h7-8,12,14,16,18H,4-6,9-11H2,1-3H3;2*(H,6,7)/t12-,14-,16?;;/m1../s1.
What are the key properties of (9R,13R)-4-(1-ethoxybutyl)-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)-4-(1-ethoxybutyl)-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 517.47 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-4-(1-ethoxybutyl)-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 21044413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).