benzyl 2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]acetate

C21H21F3N2O3 — CID 18943679

IUPACbenzyl 2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]acetate
SMILESO=C(CNc1ccc2c(c1)CCN(C(=O)C(F)(F)F)CC2)OCc1ccccc1
InChIInChI=1S/C21H21F3N2O3/c22-21(23,24)20(28)26-10-8-16-6-7-18(12-17(16)9-11-26)25-13-19(27)29-14-15-4-2-1-3-5-15/h1-7,12,25H,8-11,13-14H2
InChIKeyPJDIKAYENWQKBM-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.33
Rot. Bonds5

About benzyl 2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]acetate

benzyl 2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]acetate (PubChem CID 18943679) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is benzyl 2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]acetate
PubChem CID18943679
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Namebenzyl 2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]acetate
SMILESO=C(CNc1ccc2c(c1)CCN(C(=O)C(F)(F)F)CC2)OCc1ccccc1
InChIInChI=1S/C21H21F3N2O3/c22-21(23,24)20(28)26-10-8-16-6-7-18(12-17(16)9-11-26)25-13-19(27)29-14-15-4-2-1-3-5-15/h1-7,12,25H,8-11,13-14H2
InChIKeyPJDIKAYENWQKBM-UHFFFAOYSA-N
XLogP3.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]acetate?
The IUPAC name of benzyl 2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]acetate (CID 18943679) is benzyl 2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]acetate.
What is the SMILES notation for benzyl 2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]acetate?
The canonical SMILES for benzyl 2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]acetate is O=C(CNc1ccc2c(c1)CCN(C(=O)C(F)(F)F)CC2)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]acetate?
The InChIKey is PJDIKAYENWQKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c22-21(23,24)20(28)26-10-8-16-6-7-18(12-17(16)9-11-26)25-13-19(27)29-14-15-4-2-1-3-5-15/h1-7,12,25H,8-11,13-14H2.
What are the key properties of benzyl 2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]acetate?
benzyl 2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]acetate has a molecular weight of 406.40 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]acetate is sourced from PubChem (CID 18943679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).