1-(8-amino-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone

C15H14N2O2 — CID 3758120

IUPAC1-(8-amino-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone
SMILESCC(=O)N1Cc2cc(N)ccc2Oc2ccccc21
InChIInChI=1S/C15H14N2O2/c1-10(18)17-9-11-8-12(16)6-7-14(11)19-15-5-3-2-4-13(15)17/h2-8H,9,16H2,1H3
InChIKeyGCWMYYXZFMNRCJ-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.93
Rot. Bonds

About 1-(8-amino-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone

1-(8-amino-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone (PubChem CID 3758120) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-(8-amino-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone.

Molecular Properties

Compound Name1-(8-amino-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone
PubChem CID3758120
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name1-(8-amino-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone
SMILESCC(=O)N1Cc2cc(N)ccc2Oc2ccccc21
InChIInChI=1S/C15H14N2O2/c1-10(18)17-9-11-8-12(16)6-7-14(11)19-15-5-3-2-4-13(15)17/h2-8H,9,16H2,1H3
InChIKeyGCWMYYXZFMNRCJ-UHFFFAOYSA-N
XLogP2.93
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(8-amino-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(8-amino-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone?
The IUPAC name of 1-(8-amino-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone (CID 3758120) is 1-(8-amino-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone.
What is the SMILES notation for 1-(8-amino-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone?
The canonical SMILES for 1-(8-amino-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone is CC(=O)N1Cc2cc(N)ccc2Oc2ccccc21.
What is the InChIKey of 1-(8-amino-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone?
The InChIKey is GCWMYYXZFMNRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-10(18)17-9-11-8-12(16)6-7-14(11)19-15-5-3-2-4-13(15)17/h2-8H,9,16H2,1H3.
What are the key properties of 1-(8-amino-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone?
1-(8-amino-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone has a molecular weight of 254.29 g/mol, XLogP of 2.93, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-amino-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone is sourced from PubChem (CID 3758120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).