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'}

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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).