3-amino-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethanimidoyl]benzonitrile

C18H16N4O2 — CID 171553631

IUPAC3-amino-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethanimidoyl]benzonitrile
SMILES[H]/N=C(/C(=O)N1CCOc2ccccc2C1)c1ccc(C#N)cc1N
InChIInChI=1S/C18H16N4O2/c19-10-12-5-6-14(15(20)9-12)17(21)18(23)22-7-8-24-16-4-2-1-3-13(16)11-22/h1-6,9,21H,7-8,11,20H2/b21-17+
InChIKeyMSTXAFYNWVKXGY-HEHNFIMWSA-N
MW320.35 g/mol
LogP1.93
Rot. Bonds2

About 3-amino-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethanimidoyl]benzonitrile

3-amino-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethanimidoyl]benzonitrile (PubChem CID 171553631) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-amino-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethanimidoyl]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethanimidoyl]benzonitrile
PubChem CID171553631
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name3-amino-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethanimidoyl]benzonitrile
SMILES[H]/N=C(/C(=O)N1CCOc2ccccc2C1)c1ccc(C#N)cc1N
InChIInChI=1S/C18H16N4O2/c19-10-12-5-6-14(15(20)9-12)17(21)18(23)22-7-8-24-16-4-2-1-3-13(16)11-22/h1-6,9,21H,7-8,11,20H2/b21-17+
InChIKeyMSTXAFYNWVKXGY-HEHNFIMWSA-N
XLogP1.93
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethanimidoyl]benzonitrile?
The IUPAC name of 3-amino-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethanimidoyl]benzonitrile (CID 171553631) is 3-amino-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethanimidoyl]benzonitrile.
What is the SMILES notation for 3-amino-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethanimidoyl]benzonitrile?
The canonical SMILES for 3-amino-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethanimidoyl]benzonitrile is [H]/N=C(/C(=O)N1CCOc2ccccc2C1)c1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethanimidoyl]benzonitrile?
The InChIKey is MSTXAFYNWVKXGY-HEHNFIMWSA-N. The full InChI is InChI=1S/C18H16N4O2/c19-10-12-5-6-14(15(20)9-12)17(21)18(23)22-7-8-24-16-4-2-1-3-13(16)11-22/h1-6,9,21H,7-8,11,20H2/b21-17+.
What are the key properties of 3-amino-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethanimidoyl]benzonitrile?
3-amino-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethanimidoyl]benzonitrile has a molecular weight of 320.35 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethanimidoyl]benzonitrile is sourced from PubChem (CID 171553631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).