benzyl 2-[3-amino-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)-4,5-dihydro-1-benzazepin-3-yl]acetate

C28H28N2O5 — CID 70107223

IUPACbenzyl 2-[3-amino-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)-4,5-dihydro-1-benzazepin-3-yl]acetate
SMILESNC1(CC(=O)OCc2ccccc2)CCc2ccccc2N(CC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C28H28N2O5/c29-28(17-25(31)34-19-21-9-3-1-4-10-21)16-15-23-13-7-8-14-24(23)30(27(28)33)18-26(32)35-20-22-11-5-2-6-12-22/h1-14H,15-20,29H2
InChIKeyZAPCMGDRJUMDNO-UHFFFAOYSA-N
MW472.54 g/mol
LogP3.54
Rot. Bonds8

About benzyl 2-[3-amino-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)-4,5-dihydro-1-benzazepin-3-yl]acetate

benzyl 2-[3-amino-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)-4,5-dihydro-1-benzazepin-3-yl]acetate (PubChem CID 70107223) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is benzyl 2-[3-amino-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)-4,5-dihydro-1-benzazepin-3-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-amino-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)-4,5-dihydro-1-benzazepin-3-yl]acetate
PubChem CID70107223
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Namebenzyl 2-[3-amino-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)-4,5-dihydro-1-benzazepin-3-yl]acetate
SMILESNC1(CC(=O)OCc2ccccc2)CCc2ccccc2N(CC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C28H28N2O5/c29-28(17-25(31)34-19-21-9-3-1-4-10-21)16-15-23-13-7-8-14-24(23)30(27(28)33)18-26(32)35-20-22-11-5-2-6-12-22/h1-14H,15-20,29H2
InChIKeyZAPCMGDRJUMDNO-UHFFFAOYSA-N
XLogP3.54
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 2-[3-amino-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)-4,5-dihydro-1-benzazepin-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2-(2,3-dioxo-5,6-dihydro-4H-1-benzazocin-1-yl)acetate
CID 13499444
benzyl 2-(2,4-dioxo-5-phenyl-1,3,5-benzotriazepin-1-yl)acetate
CID 102579726
benzyl 2-[(3S)-3-amino-2-oxo-3-(2-phenylethyl)piperidin-1-yl]acetate
CID 174402054
benzyl 2-(1-methyl-3,5-dioxo-1,4-diazaspiro[5.7]tridecan-4-yl)acetate
CID 53388993
methyl 3-oxo-2-(2-oxo-2-phenylmethoxyethyl)spiro[1,5-dihydro-2-benzazepine-4,2'-pyrrolidine]-1'-carboxylate
CID 11683243
benzyl 2-(5,6-dimethoxy-2-oxo-3H-indol-1-yl)acetate
CID 54289473
ethyl 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazonin-1-yl)acetate
CID 13338733
benzyl 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 7617485
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
(4-nitrophenyl)methyl 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate
CID 8587487
ethyl 2-(1-amino-2,3-dihydroinden-1-yl)acetate
CID 79848288
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7822059

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-amino-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)-4,5-dihydro-1-benzazepin-3-yl]acetate?
The IUPAC name of benzyl 2-[3-amino-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)-4,5-dihydro-1-benzazepin-3-yl]acetate (CID 70107223) is benzyl 2-[3-amino-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)-4,5-dihydro-1-benzazepin-3-yl]acetate.
What is the SMILES notation for benzyl 2-[3-amino-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)-4,5-dihydro-1-benzazepin-3-yl]acetate?
The canonical SMILES for benzyl 2-[3-amino-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)-4,5-dihydro-1-benzazepin-3-yl]acetate is NC1(CC(=O)OCc2ccccc2)CCc2ccccc2N(CC(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl 2-[3-amino-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)-4,5-dihydro-1-benzazepin-3-yl]acetate?
The InChIKey is ZAPCMGDRJUMDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c29-28(17-25(31)34-19-21-9-3-1-4-10-21)16-15-23-13-7-8-14-24(23)30(27(28)33)18-26(32)35-20-22-11-5-2-6-12-22/h1-14H,15-20,29H2.
What are the key properties of benzyl 2-[3-amino-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)-4,5-dihydro-1-benzazepin-3-yl]acetate?
benzyl 2-[3-amino-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)-4,5-dihydro-1-benzazepin-3-yl]acetate has a molecular weight of 472.54 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-amino-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)-4,5-dihydro-1-benzazepin-3-yl]acetate is sourced from PubChem (CID 70107223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).