2-amino-1-(7,8-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone

C13H18N2O2 — CID 84627794

IUPAC2-amino-1-(7,8-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
SMILESCc1cc2c(cc1C)OCCN(C(=O)CN)C2
InChIInChI=1S/C13H18N2O2/c1-9-5-11-8-15(13(16)7-14)3-4-17-12(11)6-10(9)2/h5-6H,3-4,7-8,14H2,1-2H3
InChIKeyPRXMDRVKILAKCL-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.98
Rot. Bonds1

About 2-amino-1-(7,8-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone

2-amino-1-(7,8-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone (PubChem CID 84627794) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-amino-1-(7,8-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(7,8-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
PubChem CID84627794
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-amino-1-(7,8-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
SMILESCc1cc2c(cc1C)OCCN(C(=O)CN)C2
InChIInChI=1S/C13H18N2O2/c1-9-5-11-8-15(13(16)7-14)3-4-17-12(11)6-10(9)2/h5-6H,3-4,7-8,14H2,1-2H3
InChIKeyPRXMDRVKILAKCL-UHFFFAOYSA-N
XLogP0.98
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-amino-1-(7,8-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-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

Related Compounds

3-chloro-1-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 121203486
3,3,3-trifluoro-1-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 166236260
1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
CID 122238839
2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 121215418
2-amino-1-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 121203488
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779
1-[7-(methoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-methoxyphenyl)ethanone
CID 90383727
(4-bromo-2-methylphenyl)-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 90877661
N-methyl-N-[[4-(2-phenylacetyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
CID 90383719
N-[(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]-N-methylacetamide
CID 90383735
2-methyl-N-(4-methylphenyl)-N-[[4-(2-thiophen-2-ylacetyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]propanamide
CID 20975041
1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylsulfanylethanone
CID 42499140

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(7,8-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The IUPAC name of 2-amino-1-(7,8-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone (CID 84627794) is 2-amino-1-(7,8-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone.
What is the SMILES notation for 2-amino-1-(7,8-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The canonical SMILES for 2-amino-1-(7,8-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone is Cc1cc2c(cc1C)OCCN(C(=O)CN)C2.
What is the InChIKey of 2-amino-1-(7,8-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The InChIKey is PRXMDRVKILAKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9-5-11-8-15(13(16)7-14)3-4-17-12(11)6-10(9)2/h5-6H,3-4,7-8,14H2,1-2H3.
What are the key properties of 2-amino-1-(7,8-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
2-amino-1-(7,8-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone has a molecular weight of 234.30 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(7,8-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone is sourced from PubChem (CID 84627794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).