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

C21H21F3N2O3 — CID 22077931

IUPACbenzyl 2-[4-amino-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate
SMILESNC1C(CC(=O)OCc2ccccc2)c2ccccc2CCN1C(=O)C(F)(F)F
InChIInChI=1S/C21H21F3N2O3/c22-21(23,24)20(28)26-11-10-15-8-4-5-9-16(15)17(19(26)25)12-18(27)29-13-14-6-2-1-3-7-14/h1-9,17,19H,10-13,25H2
InChIKeyVVUZPRNVFZLXHB-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.14
Rot. Bonds4

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

benzyl 2-[4-amino-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate (PubChem CID 22077931) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is benzyl 2-[4-amino-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-amino-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate
PubChem CID22077931
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Namebenzyl 2-[4-amino-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate
SMILESNC1C(CC(=O)OCc2ccccc2)c2ccccc2CCN1C(=O)C(F)(F)F
InChIInChI=1S/C21H21F3N2O3/c22-21(23,24)20(28)26-11-10-15-8-4-5-9-16(15)17(19(26)25)12-18(27)29-13-14-6-2-1-3-7-14/h1-9,17,19H,10-13,25H2
InChIKeyVVUZPRNVFZLXHB-UHFFFAOYSA-N
XLogP3.14
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

benzyl 1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166559307
2-[2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 56597552
benzyl 1-[2-(4-phenylphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 154717927
benzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122204910
benzyl 1-(3-methyl-1H-indol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71606648
2-(3-phenylmethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212572
benzyl 2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 141123853
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl 1-buta-1,3-dien-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;yttrium
CID 162403165
1-[1-(1-hydroxy-2-phenylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 612159
benzyl 2-(trifluoromethyl)-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 11438008
2-[4-ethylsulfonyl-2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 66653892

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-amino-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate?
The IUPAC name of benzyl 2-[4-amino-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate (CID 22077931) is benzyl 2-[4-amino-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate.
What is the SMILES notation for benzyl 2-[4-amino-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate?
The canonical SMILES for benzyl 2-[4-amino-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate is NC1C(CC(=O)OCc2ccccc2)c2ccccc2CCN1C(=O)C(F)(F)F.
What is the InChIKey of benzyl 2-[4-amino-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate?
The InChIKey is VVUZPRNVFZLXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c22-21(23,24)20(28)26-11-10-15-8-4-5-9-16(15)17(19(26)25)12-18(27)29-13-14-6-2-1-3-7-14/h1-9,17,19H,10-13,25H2.
What are the key properties of benzyl 2-[4-amino-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate?
benzyl 2-[4-amino-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate has a molecular weight of 406.40 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-amino-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate is sourced from PubChem (CID 22077931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).