(9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene;bis(2,2,2-trifluoroacetic acid)

C19H24F7N3O5 — CID 18455850

IUPAC(9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene;bis(2,2,2-trifluoroacetic acid)
SMILESCCOCc1cc2c(nc1CF)N1[C@@H](CNC[C@H]1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22FN3O.2C2HF3O2/c1-3-20-9-12-4-11-5-13-8-17-7-10(2)19(13)15(11)18-14(12)6-16;2*3-2(4,5)1(6)7/h4,10,13,17H,3,5-9H2,1-2H3;2*(H,6,7)/t10-,13-;;/m1../s1
InChIKeyQJBWOKNDMRAWPM-OWVUFADGSA-N
MW507.40 g/mol
LogP3.08
Rot. Bonds4

About (9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene;bis(2,2,2-trifluoroacetic acid)

(9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene;bis(2,2,2-trifluoroacetic acid) (PubChem CID 18455850) has the molecular formula C19H24F7N3O5 and a molecular weight of 507.40 g/mol. Its IUPAC name is (9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene;bis(2,2,2-trifluoroacetic acid)
PubChem CID18455850
Molecular FormulaC19H24F7N3O5
Molecular Weight507.40 g/mol
Exact Mass507.16
IUPAC Name(9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene;bis(2,2,2-trifluoroacetic acid)
SMILESCCOCc1cc2c(nc1CF)N1[C@@H](CNC[C@H]1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22FN3O.2C2HF3O2/c1-3-20-9-12-4-11-5-13-8-17-7-10(2)19(13)15(11)18-14(12)6-16;2*3-2(4,5)1(6)7/h4,10,13,17H,3,5-9H2,1-2H3;2*(H,6,7)/t10-,13-;;/m1../s1
InChIKeyQJBWOKNDMRAWPM-OWVUFADGSA-N
XLogP3.08
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-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)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene;bis(2,2,2-trifluoroacetic acid) (CID 18455850) is (9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene;bis(2,2,2-trifluoroacetic acid) is CCOCc1cc2c(nc1CF)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)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QJBWOKNDMRAWPM-OWVUFADGSA-N. The full InChI is InChI=1S/C15H22FN3O.2C2HF3O2/c1-3-20-9-12-4-11-5-13-8-17-7-10(2)19(13)15(11)18-14(12)6-16;2*3-2(4,5)1(6)7/h4,10,13,17H,3,5-9H2,1-2H3;2*(H,6,7)/t10-,13-;;/m1../s1.
What are the key properties of (9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene;bis(2,2,2-trifluoroacetic acid)?
(9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 507.40 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 18455850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).