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

C20H27F6N3O5 — CID 21044418

IUPAC(9R,13R)-4-(1-methoxybutyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
SMILESCCCC(OC)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/C16H25N3O.2C2HF3O2/c1-4-5-15(20-3)14-7-6-12-8-13-10-17-9-11(2)19(13)16(12)18-14;2*3-2(4,5)1(6)7/h6-7,11,13,15,17H,4-5,8-10H2,1-3H3;2*(H,6,7)/t11-,13-,15?;;/m1../s1
InChIKeyUVZDMTHGUTZWHG-PYQZGKARSA-N
MW503.44 g/mol
LogP3.56
Rot. Bonds4

About (9R,13R)-4-(1-methoxybutyl)-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-methoxybutyl)-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 21044418) has the molecular formula C20H27F6N3O5 and a molecular weight of 503.44 g/mol. Its IUPAC name is (9R,13R)-4-(1-methoxybutyl)-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-methoxybutyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
PubChem CID21044418
Molecular FormulaC20H27F6N3O5
Molecular Weight503.44 g/mol
Exact Mass503.19
IUPAC Name(9R,13R)-4-(1-methoxybutyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
SMILESCCCC(OC)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/C16H25N3O.2C2HF3O2/c1-4-5-15(20-3)14-7-6-12-8-13-10-17-9-11(2)19(13)16(12)18-14;2*3-2(4,5)1(6)7/h6-7,11,13,15,17H,4-5,8-10H2,1-3H3;2*(H,6,7)/t11-,13-,15?;;/m1../s1
InChIKeyUVZDMTHGUTZWHG-PYQZGKARSA-N
XLogP3.56
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.44
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9R,13R)-4-(1-methoxybutyl)-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-methoxybutyl)-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-methoxybutyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid) (CID 21044418) is (9R,13R)-4-(1-methoxybutyl)-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-methoxybutyl)-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-methoxybutyl)-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(OC)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-methoxybutyl)-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 UVZDMTHGUTZWHG-PYQZGKARSA-N. The full InChI is InChI=1S/C16H25N3O.2C2HF3O2/c1-4-5-15(20-3)14-7-6-12-8-13-10-17-9-11(2)19(13)16(12)18-14;2*3-2(4,5)1(6)7/h6-7,11,13,15,17H,4-5,8-10H2,1-3H3;2*(H,6,7)/t11-,13-,15?;;/m1../s1.
What are the key properties of (9R,13R)-4-(1-methoxybutyl)-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-methoxybutyl)-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 503.44 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-4-(1-methoxybutyl)-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 21044418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).