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

C19H25F6N3O5 — CID 21044420

IUPAC(9R,13R)-4-(1-methoxypropyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
SMILESCCC(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/C15H23N3O.2C2HF3O2/c1-4-14(19-3)13-6-5-11-7-12-9-16-8-10(2)18(12)15(11)17-13;2*3-2(4,5)1(6)7/h5-6,10,12,14,16H,4,7-9H2,1-3H3;2*(H,6,7)/t10-,12-,14?;;/m1../s1
InChIKeyIDIFQOFFZILLRO-XHTOIFSHSA-N
MW489.41 g/mol
LogP3.17
Rot. Bonds3

About (9R,13R)-4-(1-methoxypropyl)-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-methoxypropyl)-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 21044420) has the molecular formula C19H25F6N3O5 and a molecular weight of 489.41 g/mol. Its IUPAC name is (9R,13R)-4-(1-methoxypropyl)-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-methoxypropyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
PubChem CID21044420
Molecular FormulaC19H25F6N3O5
Molecular Weight489.41 g/mol
Exact Mass489.17
IUPAC Name(9R,13R)-4-(1-methoxypropyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
SMILESCCC(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/C15H23N3O.2C2HF3O2/c1-4-14(19-3)13-6-5-11-7-12-9-16-8-10(2)18(12)15(11)17-13;2*3-2(4,5)1(6)7/h5-6,10,12,14,16H,4,7-9H2,1-3H3;2*(H,6,7)/t10-,12-,14?;;/m1../s1
InChIKeyIDIFQOFFZILLRO-XHTOIFSHSA-N
XLogP3.17
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9R,13R)-4-(1-methoxypropyl)-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-methoxypropyl)-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-methoxypropyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid) (CID 21044420) is (9R,13R)-4-(1-methoxypropyl)-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-methoxypropyl)-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-methoxypropyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid) is CCC(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-methoxypropyl)-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 IDIFQOFFZILLRO-XHTOIFSHSA-N. The full InChI is InChI=1S/C15H23N3O.2C2HF3O2/c1-4-14(19-3)13-6-5-11-7-12-9-16-8-10(2)18(12)15(11)17-13;2*3-2(4,5)1(6)7/h5-6,10,12,14,16H,4,7-9H2,1-3H3;2*(H,6,7)/t10-,12-,14?;;/m1../s1.
What are the key properties of (9R,13R)-4-(1-methoxypropyl)-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-methoxypropyl)-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 489.41 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-4-(1-methoxypropyl)-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 21044420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).