[(5R)-7-benzyl-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] 2,2,2-trifluoroacetate

C20H20F3NO2 — CID 69247830

IUPAC[(5R)-7-benzyl-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] 2,2,2-trifluoroacetate
SMILESC[C@]1(OC(=O)C(F)(F)F)CNCCc2ccc(Cc3ccccc3)cc21
InChIInChI=1S/C20H20F3NO2/c1-19(26-18(25)20(21,22)23)13-24-10-9-16-8-7-15(12-17(16)19)11-14-5-3-2-4-6-14/h2-8,12,24H,9-11,13H2,1H3/t19-/m0/s1
InChIKeyRAKLHECOLFACIX-IBGZPJMESA-N
MW363.38 g/mol
LogP3.74
Rot. Bonds3

About [(5R)-7-benzyl-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] 2,2,2-trifluoroacetate

[(5R)-7-benzyl-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] 2,2,2-trifluoroacetate (PubChem CID 69247830) has the molecular formula C20H20F3NO2 and a molecular weight of 363.38 g/mol. Its IUPAC name is [(5R)-7-benzyl-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(5R)-7-benzyl-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] 2,2,2-trifluoroacetate
PubChem CID69247830
Molecular FormulaC20H20F3NO2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Name[(5R)-7-benzyl-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] 2,2,2-trifluoroacetate
SMILESC[C@]1(OC(=O)C(F)(F)F)CNCCc2ccc(Cc3ccccc3)cc21
InChIInChI=1S/C20H20F3NO2/c1-19(26-18(25)20(21,22)23)13-24-10-9-16-8-7-15(12-17(16)19)11-14-5-3-2-4-6-14/h2-8,12,24H,9-11,13H2,1H3/t19-/m0/s1
InChIKeyRAKLHECOLFACIX-IBGZPJMESA-N
XLogP3.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(5R)-7-benzyl-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(5R)-7-benzyl-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] 2,2,2-trifluoroacetate (CID 69247830) is [(5R)-7-benzyl-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(5R)-7-benzyl-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(5R)-7-benzyl-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] 2,2,2-trifluoroacetate is C[C@]1(OC(=O)C(F)(F)F)CNCCc2ccc(Cc3ccccc3)cc21.
What is the InChIKey of [(5R)-7-benzyl-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] 2,2,2-trifluoroacetate?
The InChIKey is RAKLHECOLFACIX-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20F3NO2/c1-19(26-18(25)20(21,22)23)13-24-10-9-16-8-7-15(12-17(16)19)11-14-5-3-2-4-6-14/h2-8,12,24H,9-11,13H2,1H3/t19-/m0/s1.
What are the key properties of [(5R)-7-benzyl-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] 2,2,2-trifluoroacetate?
[(5R)-7-benzyl-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 363.38 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-7-benzyl-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69247830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).