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

C17H21F6N3O5 — CID 18455964

IUPAC(9R,13R)-5-(methoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
SMILESCOCc1cnc2c(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/C13H19N3O.2C2HF3O2/c1-9-5-14-7-12-4-11-3-10(8-17-2)6-15-13(11)16(9)12;2*3-2(4,5)1(6)7/h3,6,9,12,14H,4-5,7-8H2,1-2H3;2*(H,6,7)/t9-,12-;;/m1../s1
InChIKeyBMYBXSVCMYAGHN-SLNAEPSVSA-N
MW461.36 g/mol
LogP2.22
Rot. Bonds2

About (9R,13R)-5-(methoxymethyl)-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-(methoxymethyl)-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 18455964) has the molecular formula C17H21F6N3O5 and a molecular weight of 461.36 g/mol. Its IUPAC name is (9R,13R)-5-(methoxymethyl)-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-(methoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
PubChem CID18455964
Molecular FormulaC17H21F6N3O5
Molecular Weight461.36 g/mol
Exact Mass461.14
IUPAC Name(9R,13R)-5-(methoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
SMILESCOCc1cnc2c(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/C13H19N3O.2C2HF3O2/c1-9-5-14-7-12-4-11-3-10(8-17-2)6-15-13(11)16(9)12;2*3-2(4,5)1(6)7/h3,6,9,12,14H,4-5,7-8H2,1-2H3;2*(H,6,7)/t9-,12-;;/m1../s1
InChIKeyBMYBXSVCMYAGHN-SLNAEPSVSA-N
XLogP2.22
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9R,13R)-5-(methoxymethyl)-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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Related Compounds

(9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene;2,2,2-trifluoroacetic acid
CID 18455850
(9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene
CID 18455851
(9R,13R)-13-methyl-5-(phenylmethoxymethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
CID 18455861
(9R,13R)-5-(cyclopropylmethoxy)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
CID 18455911
(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
(9R,13R)-5-ethyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
CID 18455930
(9R,13R)-4-(1-ethoxybutyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;2,2,2-trifluoroacetic acid
CID 21044413
(9R,13R)-4-(1-methoxybutyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;2,2,2-trifluoroacetic acid
CID 21044418
(9R,13R)-4-(1-methoxypropyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;2,2,2-trifluoroacetic acid
CID 21044420
(9R,13R)-4-(difluoromethyl)-5-(methoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene
CID 69357979
(9R,13R)-4-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene
CID 69358991
(9R,13R)-5-(cyclopropylmethoxymethyl)-4-(difluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene
CID 69359502

Frequently Asked Questions

What is the IUPAC name of (9R,13R)-5-(methoxymethyl)-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-(methoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid) (CID 18455964) is (9R,13R)-5-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid) is COCc1cnc2c(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-(methoxymethyl)-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 BMYBXSVCMYAGHN-SLNAEPSVSA-N. The full InChI is InChI=1S/C13H19N3O.2C2HF3O2/c1-9-5-14-7-12-4-11-3-10(8-17-2)6-15-13(11)16(9)12;2*3-2(4,5)1(6)7/h3,6,9,12,14H,4-5,7-8H2,1-2H3;2*(H,6,7)/t9-,12-;;/m1../s1.
What are the key properties of (9R,13R)-5-(methoxymethyl)-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-(methoxymethyl)-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 461.36 g/mol, XLogP of 2.22, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-5-(methoxymethyl)-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 18455964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).