N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide

C24H21FN2O3 — CID 42801683

IUPACN-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)CN(Cc1ccccc1)C(=O)CO2
InChIInChI=1S/C24H21FN2O3/c25-20-8-6-17(7-9-20)12-23(28)26-21-10-11-22-19(13-21)15-27(24(29)16-30-22)14-18-4-2-1-3-5-18/h1-11,13H,12,14-16H2,(H,26,28)
InChIKeyROYAYJQEINKACS-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.93
Rot. Bonds5

About N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide

N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide (PubChem CID 42801683) has the molecular formula C24H21FN2O3 and a molecular weight of 404.44 g/mol. Its IUPAC name is N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide
PubChem CID42801683
Molecular FormulaC24H21FN2O3
Molecular Weight404.44 g/mol
Exact Mass404.15
IUPAC NameN-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)CN(Cc1ccccc1)C(=O)CO2
InChIInChI=1S/C24H21FN2O3/c25-20-8-6-17(7-9-20)12-23(28)26-21-10-11-22-19(13-21)15-27(24(29)16-30-22)14-18-4-2-1-3-5-18/h1-11,13H,12,14-16H2,(H,26,28)
InChIKeyROYAYJQEINKACS-UHFFFAOYSA-N
XLogP3.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide
CID 42801494
N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-4-chlorobenzamide
CID 42801687
4-benzyl-N-(4-ethylphenyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide
CID 91894734
N-(1-benzyl-2-oxo-3,4-dihydroquinolin-6-yl)-2-(4-fluorophenyl)acetamide
CID 16926873
4-benzyl-5H-1,4-benzoxazepin-3-one
CID 22665722
N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide
CID 42801701
N-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-2-phenylacetamide
CID 6488709
benzyl N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate
CID 42801680
N-[4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide
CID 42804255
N-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
CID 93121144
3,5-dimethoxy-N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42801703
4-benzyl-N-(furan-2-ylmethyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide
CID 91894716

Frequently Asked Questions

What is the IUPAC name of N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide (CID 42801683) is N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide is O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)CN(Cc1ccccc1)C(=O)CO2.
What is the InChIKey of N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide?
The InChIKey is ROYAYJQEINKACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3/c25-20-8-6-17(7-9-20)12-23(28)26-21-10-11-22-19(13-21)15-27(24(29)16-30-22)14-18-4-2-1-3-5-18/h1-11,13H,12,14-16H2,(H,26,28).
What are the key properties of N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide?
N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide has a molecular weight of 404.44 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 42801683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).