9-amino-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C11H14N2O2 — CID 82230447

IUPAC9-amino-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1cc(C)c2c(c1N)OCCC(=O)N2
InChIInChI=1S/C11H14N2O2/c1-6-5-7(2)10-11(9(6)12)15-4-3-8(14)13-10/h5H,3-4,12H2,1-2H3,(H,13,14)
InChIKeyQRKDYDYIZBTSGW-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.61
Rot. Bonds

About 9-amino-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

9-amino-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 82230447) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 9-amino-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name9-amino-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID82230447
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name9-amino-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1cc(C)c2c(c1N)OCCC(=O)N2
InChIInChI=1S/C11H14N2O2/c1-6-5-7(2)10-11(9(6)12)15-4-3-8(14)13-10/h5H,3-4,12H2,1-2H3,(H,13,14)
InChIKeyQRKDYDYIZBTSGW-UHFFFAOYSA-N
XLogP1.61
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-amino-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

12-Ethyl-2,15-dimethyl-9-oxa-5,12-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1(17),2,10(18),11(16),14-pentaene-4,13-dione
CID 155533218
N-(2,4-dimethylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
CID 53037348
7-Methyl-2,3-dihydro-1,5-benzoxazepin-4(5H)-one
CID 20871808
(3S)-3-amino-6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 90351195
6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 90351330
6-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 115098323
3-amino-6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 123761312
(3S)-3-amino-6-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 124190035
(3S)-6-fluoro-3,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 132183289
6-ethyl-7-fluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 141142809
6-fluoro-3,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 145225487
6-fluoro-8-methyl-3-(methylamino)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 155480058

Frequently Asked Questions

What is the IUPAC name of 9-amino-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 9-amino-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 82230447) is 9-amino-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 9-amino-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 9-amino-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is Cc1cc(C)c2c(c1N)OCCC(=O)N2.
What is the InChIKey of 9-amino-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is QRKDYDYIZBTSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-6-5-7(2)10-11(9(6)12)15-4-3-8(14)13-10/h5H,3-4,12H2,1-2H3,(H,13,14).
What are the key properties of 9-amino-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
9-amino-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 206.24 g/mol, XLogP of 1.61, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82230447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).