1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylsulfanylethanone

C26H27NO3S — CID 42499140

IUPAC1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCOc2ccc([C@H](O)C(c3ccccc3)c3ccccc3)cc2C1
InChIInChI=1S/C26H27NO3S/c1-31-18-24(28)27-14-15-30-23-13-12-21(16-22(23)17-27)26(29)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,25-26,29H,14-15,17-18H2,1H3/t26-/m0/s1
InChIKeyGSXPJWVLLTTZMU-SANMLTNESA-N
MW433.57 g/mol
LogP4.64
Rot. Bonds6

About 1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylsulfanylethanone

1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylsulfanylethanone (PubChem CID 42499140) has the molecular formula C26H27NO3S and a molecular weight of 433.57 g/mol. Its IUPAC name is 1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylsulfanylethanone
PubChem CID42499140
Molecular FormulaC26H27NO3S
Molecular Weight433.57 g/mol
Exact Mass433.17
IUPAC Name1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCOc2ccc([C@H](O)C(c3ccccc3)c3ccccc3)cc2C1
InChIInChI=1S/C26H27NO3S/c1-31-18-24(28)27-14-15-30-23-13-12-21(16-22(23)17-27)26(29)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,25-26,29H,14-15,17-18H2,1H3/t26-/m0/s1
InChIKeyGSXPJWVLLTTZMU-SANMLTNESA-N
XLogP4.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylsulfanylethanone 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

1-[7-[(1S)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethane-1,2-dione
CID 26333072
1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(tetrazol-1-yl)ethanone
CID 26337530
1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
CID 42369423
[7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-phenoxyfuran-2-yl)methanone
CID 118756632
1-[7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylpropan-1-one
CID 45186970
2-(4-acetylphenoxy)-1-[7-[(1S)-1-hydroxy-3-phenylpropyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 42471683
[7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)methanone
CID 45182933
2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 121215418
1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
CID 122238839
N-methyl-N-[[4-(2-phenylacetyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
CID 90383719
N-hydroxy-4-(3-phenylbutanoyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440186
1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-4-ylsulfanylethanone
CID 45178849

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylsulfanylethanone (CID 42499140) is 1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCOc2ccc([C@H](O)C(c3ccccc3)c3ccccc3)cc2C1.
What is the InChIKey of 1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylsulfanylethanone?
The InChIKey is GSXPJWVLLTTZMU-SANMLTNESA-N. The full InChI is InChI=1S/C26H27NO3S/c1-31-18-24(28)27-14-15-30-23-13-12-21(16-22(23)17-27)26(29)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,25-26,29H,14-15,17-18H2,1H3/t26-/m0/s1.
What are the key properties of 1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylsulfanylethanone?
1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylsulfanylethanone has a molecular weight of 433.57 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 42499140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).