(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)

C23H25F6N3O5 — CID 18455861

IUPAC(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)
SMILESC[C@@H]1CNC[C@H]2Cc3cc(COCc4ccccc4)cnc3N21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O.2C2HF3O2/c1-14-9-20-11-18-8-17-7-16(10-21-19(17)22(14)18)13-23-12-15-5-3-2-4-6-15;2*3-2(4,5)1(6)7/h2-7,10,14,18,20H,8-9,11-13H2,1H3;2*(H,6,7)/t14-,18-;;/m1../s1
InChIKeyQVTRHNAAVLBWOX-ROIBWGDASA-N
MW537.46 g/mol
LogP3.79
Rot. Bonds4

About (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)

(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) (PubChem CID 18455861) has the molecular formula C23H25F6N3O5 and a molecular weight of 537.46 g/mol. Its IUPAC name is (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).

Molecular Properties

Compound Name(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)
PubChem CID18455861
Molecular FormulaC23H25F6N3O5
Molecular Weight537.46 g/mol
Exact Mass537.17
IUPAC Name(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)
SMILESC[C@@H]1CNC[C@H]2Cc3cc(COCc4ccccc4)cnc3N21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O.2C2HF3O2/c1-14-9-20-11-18-8-17-7-16(10-21-19(17)22(14)18)13-23-12-15-5-3-2-4-6-15;2*3-2(4,5)1(6)7/h2-7,10,14,18,20H,8-9,11-13H2,1H3;2*(H,6,7)/t14-,18-;;/m1../s1
InChIKeyQVTRHNAAVLBWOX-ROIBWGDASA-N
XLogP3.79
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.46
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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)?
The IUPAC name of (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) is (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).
What is the SMILES notation for (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)?
The canonical SMILES for (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) is C[C@@H]1CNC[C@H]2Cc3cc(COCc4ccccc4)cnc3N21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (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)?
The InChIKey is QVTRHNAAVLBWOX-ROIBWGDASA-N. The full InChI is InChI=1S/C19H23N3O.2C2HF3O2/c1-14-9-20-11-18-8-17-7-16(10-21-19(17)22(14)18)13-23-12-15-5-3-2-4-6-15;2*3-2(4,5)1(6)7/h2-7,10,14,18,20H,8-9,11-13H2,1H3;2*(H,6,7)/t14-,18-;;/m1../s1.
What are the key properties of (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)?
(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) has a molecular weight of 537.46 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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) is sourced from PubChem (CID 18455861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).