N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide

C26H25FN2O4 — CID 93124083

IUPACN-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide
SMILESCC[C@H]1Oc2ccc(NC(=O)c3ccc(F)cc3)cc2CN(CCOc2ccccc2)C1=O
InChIInChI=1S/C26H25FN2O4/c1-2-23-26(31)29(14-15-32-22-6-4-3-5-7-22)17-19-16-21(12-13-24(19)33-23)28-25(30)18-8-10-20(27)11-9-18/h3-13,16,23H,2,14-15,17H2,1H3,(H,28,30)/t23-/m1/s1
InChIKeyOSBIZQGVUVHOHZ-HSZRJFAPSA-N
MW448.49 g/mol
LogP4.66
Rot. Bonds7

About N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide

N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide (PubChem CID 93124083) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide
PubChem CID93124083
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC NameN-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide
SMILESCC[C@H]1Oc2ccc(NC(=O)c3ccc(F)cc3)cc2CN(CCOc2ccccc2)C1=O
InChIInChI=1S/C26H25FN2O4/c1-2-23-26(31)29(14-15-32-22-6-4-3-5-7-22)17-19-16-21(12-13-24(19)33-23)28-25(30)18-8-10-20(27)11-9-18/h3-13,16,23H,2,14-15,17H2,1H3,(H,28,30)/t23-/m1/s1
InChIKeyOSBIZQGVUVHOHZ-HSZRJFAPSA-N
XLogP4.66
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide with MolForge

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Related Compounds

N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide
CID 93124091
benzyl N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]carbamate
CID 93124093
N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide
CID 93124571
N-[(2R)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
CID 93124255
2-chloro-N-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121128
N-(4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide
CID 42801494
N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-(trifluoromethyl)benzamide
CID 93124131
N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide
CID 93120350
N-[(2R)-2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide
CID 93121374
N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide
CID 93124587
4-chloro-N-[(2S)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121445
N-[(2R)-4-[(2-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide
CID 93121632

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide (CID 93124083) is N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide is CC[C@H]1Oc2ccc(NC(=O)c3ccc(F)cc3)cc2CN(CCOc2ccccc2)C1=O.
What is the InChIKey of N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide?
The InChIKey is OSBIZQGVUVHOHZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25FN2O4/c1-2-23-26(31)29(14-15-32-22-6-4-3-5-7-22)17-19-16-21(12-13-24(19)33-23)28-25(30)18-8-10-20(27)11-9-18/h3-13,16,23H,2,14-15,17H2,1H3,(H,28,30)/t23-/m1/s1.
What are the key properties of N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide?
N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide has a molecular weight of 448.49 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide is sourced from PubChem (CID 93124083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).