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

C18H23F6N3O5 — CID 18455924

IUPAC(9R,13R)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
SMILESCCOCc1cnc2c(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/C14H21N3O.2C2HF3O2/c1-3-18-9-11-4-12-5-13-8-15-6-10(2)17(13)14(12)16-7-11;2*3-2(4,5)1(6)7/h4,7,10,13,15H,3,5-6,8-9H2,1-2H3;2*(H,6,7)/t10-,13-;;/m1../s1
InChIKeyRVTBEXZGKMPGAG-OWVUFADGSA-N
MW475.39 g/mol
LogP2.61
Rot. Bonds3

About (9R,13R)-5-(ethoxymethyl)-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-(ethoxymethyl)-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 18455924) has the molecular formula C18H23F6N3O5 and a molecular weight of 475.39 g/mol. Its IUPAC name is (9R,13R)-5-(ethoxymethyl)-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-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
PubChem CID18455924
Molecular FormulaC18H23F6N3O5
Molecular Weight475.39 g/mol
Exact Mass475.15
IUPAC Name(9R,13R)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
SMILESCCOCc1cnc2c(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/C14H21N3O.2C2HF3O2/c1-3-18-9-11-4-12-5-13-8-15-6-10(2)17(13)14(12)16-7-11;2*3-2(4,5)1(6)7/h4,7,10,13,15H,3,5-6,8-9H2,1-2H3;2*(H,6,7)/t10-,13-;;/m1../s1
InChIKeyRVTBEXZGKMPGAG-OWVUFADGSA-N
XLogP2.61
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9R,13R)-5-(ethoxymethyl)-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-(ethoxymethyl)-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-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid) (CID 18455924) is (9R,13R)-5-(ethoxymethyl)-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-(ethoxymethyl)-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-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid) is CCOCc1cnc2c(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-(ethoxymethyl)-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 RVTBEXZGKMPGAG-OWVUFADGSA-N. The full InChI is InChI=1S/C14H21N3O.2C2HF3O2/c1-3-18-9-11-4-12-5-13-8-15-6-10(2)17(13)14(12)16-7-11;2*3-2(4,5)1(6)7/h4,7,10,13,15H,3,5-6,8-9H2,1-2H3;2*(H,6,7)/t10-,13-;;/m1../s1.
What are the key properties of (9R,13R)-5-(ethoxymethyl)-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-(ethoxymethyl)-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 475.39 g/mol, XLogP of 2.61, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-5-(ethoxymethyl)-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 18455924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).