diethyl 2-[(5S)-5-amino-3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-yl]-2-methylpropanedioate

C19H26N2O5 — CID 69038191

IUPACdiethyl 2-[(5S)-5-amino-3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-yl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)[C@]1(N)C(=O)N(C)CCc2ccccc21
InChIInChI=1S/C19H26N2O5/c1-5-25-16(23)18(3,17(24)26-6-2)19(20)14-10-8-7-9-13(14)11-12-21(4)15(19)22/h7-10H,5-6,11-12,20H2,1-4H3/t19-/m1/s1
InChIKeyWPZAGJQXDKETTN-LJQANCHMSA-N
MW362.43 g/mol
LogP0.99
Rot. Bonds5

About diethyl 2-[(5S)-5-amino-3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-yl]-2-methylpropanedioate

diethyl 2-[(5S)-5-amino-3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-yl]-2-methylpropanedioate (PubChem CID 69038191) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is diethyl 2-[(5S)-5-amino-3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-yl]-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(5S)-5-amino-3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-yl]-2-methylpropanedioate
PubChem CID69038191
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Namediethyl 2-[(5S)-5-amino-3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-yl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)[C@]1(N)C(=O)N(C)CCc2ccccc21
InChIInChI=1S/C19H26N2O5/c1-5-25-16(23)18(3,17(24)26-6-2)19(20)14-10-8-7-9-13(14)11-12-21(4)15(19)22/h7-10H,5-6,11-12,20H2,1-4H3/t19-/m1/s1
InChIKeyWPZAGJQXDKETTN-LJQANCHMSA-N
XLogP0.99
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-[(5S)-5-amino-3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-yl]-2-methylpropanedioate 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

ethyl 2,2-difluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate
CID 57381971
ethyl 2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetate
CID 4679778
1-hydroperoxy-1,2-dimethyl-3,4-dihydroisoquinoline
CID 142046783
ethyl 2-(1-amino-2,3-dihydroinden-1-yl)acetate
CID 79848288
ethyl 2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylacetate
CID 121350888
ethyl 2-amino-2-cyclopropyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 63906631
ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
CID 63152972
ethyl 2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-3,4-dihydro-2H-naphthalen-1-yl]acetate
CID 170356452
ethyl 6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
CID 130248446
ethyl spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-carboxylate
CID 97411107
ethyl 1-(2,2,2-trifluoroethylamino)-2,3-dihydroindene-1-carboxylate
CID 60997641
ethyl 3-(4-methylpiperazin-1-yl)-3-phenylbutanoate
CID 65422298

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(5S)-5-amino-3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-yl]-2-methylpropanedioate?
The IUPAC name of diethyl 2-[(5S)-5-amino-3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-yl]-2-methylpropanedioate (CID 69038191) is diethyl 2-[(5S)-5-amino-3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-yl]-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-[(5S)-5-amino-3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-yl]-2-methylpropanedioate?
The canonical SMILES for diethyl 2-[(5S)-5-amino-3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-yl]-2-methylpropanedioate is CCOC(=O)C(C)(C(=O)OCC)[C@]1(N)C(=O)N(C)CCc2ccccc21.
What is the InChIKey of diethyl 2-[(5S)-5-amino-3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-yl]-2-methylpropanedioate?
The InChIKey is WPZAGJQXDKETTN-LJQANCHMSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-5-25-16(23)18(3,17(24)26-6-2)19(20)14-10-8-7-9-13(14)11-12-21(4)15(19)22/h7-10H,5-6,11-12,20H2,1-4H3/t19-/m1/s1.
What are the key properties of diethyl 2-[(5S)-5-amino-3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-yl]-2-methylpropanedioate?
diethyl 2-[(5S)-5-amino-3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-yl]-2-methylpropanedioate has a molecular weight of 362.43 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(5S)-5-amino-3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-yl]-2-methylpropanedioate is sourced from PubChem (CID 69038191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).