N'-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N-(2-phenylethyl)oxamide

C20H21N3O4 — CID 176882727

IUPACN'-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N-(2-phenylethyl)oxamide
SMILESCN1C(=O)[C@@H](NC(=O)C(=O)NCCc2ccccc2)COc2ccccc21
InChIInChI=1S/C20H21N3O4/c1-23-16-9-5-6-10-17(16)27-13-15(20(23)26)22-19(25)18(24)21-12-11-14-7-3-2-4-8-14/h2-10,15H,11-13H2,1H3,(H,21,24)(H,22,25)/t15-/m0/s1
InChIKeyJUCRDGWVTBTXEH-HNNXBMFYSA-N
MW367.41 g/mol
LogP0.89
Rot. Bonds4

About N'-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N-(2-phenylethyl)oxamide

N'-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N-(2-phenylethyl)oxamide (PubChem CID 176882727) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is N'-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N-(2-phenylethyl)oxamide.

Molecular Properties

Compound NameN'-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N-(2-phenylethyl)oxamide
PubChem CID176882727
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC NameN'-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N-(2-phenylethyl)oxamide
SMILESCN1C(=O)[C@@H](NC(=O)C(=O)NCCc2ccccc2)COc2ccccc21
InChIInChI=1S/C20H21N3O4/c1-23-16-9-5-6-10-17(16)27-13-15(20(23)26)22-19(25)18(24)21-12-11-14-7-3-2-4-8-14/h2-10,15H,11-13H2,1H3,(H,21,24)(H,22,25)/t15-/m0/s1
InChIKeyJUCRDGWVTBTXEH-HNNXBMFYSA-N
XLogP0.89
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N-(2-phenylethyl)oxamide?
The IUPAC name of N'-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N-(2-phenylethyl)oxamide (CID 176882727) is N'-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N-(2-phenylethyl)oxamide.
What is the SMILES notation for N'-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N-(2-phenylethyl)oxamide?
The canonical SMILES for N'-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N-(2-phenylethyl)oxamide is CN1C(=O)[C@@H](NC(=O)C(=O)NCCc2ccccc2)COc2ccccc21.
What is the InChIKey of N'-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N-(2-phenylethyl)oxamide?
The InChIKey is JUCRDGWVTBTXEH-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-23-16-9-5-6-10-17(16)27-13-15(20(23)26)22-19(25)18(24)21-12-11-14-7-3-2-4-8-14/h2-10,15H,11-13H2,1H3,(H,21,24)(H,22,25)/t15-/m0/s1.
What are the key properties of N'-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N-(2-phenylethyl)oxamide?
N'-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N-(2-phenylethyl)oxamide has a molecular weight of 367.41 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N-(2-phenylethyl)oxamide is sourced from PubChem (CID 176882727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).