4-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzamide

C16H17N3O2 — CID 63356618

IUPAC4-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzamide
SMILESNC(=O)c1ccc(N)c(N2CCOc3ccccc3C2)c1
InChIInChI=1S/C16H17N3O2/c17-13-6-5-11(16(18)20)9-14(13)19-7-8-21-15-4-2-1-3-12(15)10-19/h1-6,9H,7-8,10,17H2,(H2,18,20)
InChIKeyVTOHQUQFYYRZJA-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.77
Rot. Bonds2

About 4-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzamide

4-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzamide (PubChem CID 63356618) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzamide.

Molecular Properties

Compound Name4-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzamide
PubChem CID63356618
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name4-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzamide
SMILESNC(=O)c1ccc(N)c(N2CCOc3ccccc3C2)c1
InChIInChI=1S/C16H17N3O2/c17-13-6-5-11(16(18)20)9-14(13)19-7-8-21-15-4-2-1-3-12(15)10-19/h1-6,9H,7-8,10,17H2,(H2,18,20)
InChIKeyVTOHQUQFYYRZJA-UHFFFAOYSA-N
XLogP1.77
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzamide?
The IUPAC name of 4-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzamide (CID 63356618) is 4-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzamide.
What is the SMILES notation for 4-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzamide?
The canonical SMILES for 4-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzamide is NC(=O)c1ccc(N)c(N2CCOc3ccccc3C2)c1.
What is the InChIKey of 4-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzamide?
The InChIKey is VTOHQUQFYYRZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c17-13-6-5-11(16(18)20)9-14(13)19-7-8-21-15-4-2-1-3-12(15)10-19/h1-6,9H,7-8,10,17H2,(H2,18,20).
What are the key properties of 4-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzamide?
4-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzamide has a molecular weight of 283.33 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzamide is sourced from PubChem (CID 63356618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).