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

C26H25N3O6 — CID 93124091

IUPACN-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide
SMILESCC[C@H]1Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2CN(CCOc2ccccc2)C1=O
InChIInChI=1S/C26H25N3O6/c1-2-23-26(31)28(14-15-34-22-6-4-3-5-7-22)17-19-16-20(10-13-24(19)35-23)27-25(30)18-8-11-21(12-9-18)29(32)33/h3-13,16,23H,2,14-15,17H2,1H3,(H,27,30)/t23-/m1/s1
InChIKeyMREPYJZFOHHGIF-HSZRJFAPSA-N
MW475.50 g/mol
LogP4.43
Rot. Bonds8

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

N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide (PubChem CID 93124091) has the molecular formula C26H25N3O6 and a molecular weight of 475.50 g/mol. Its IUPAC name is N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide
PubChem CID93124091
Molecular FormulaC26H25N3O6
Molecular Weight475.50 g/mol
Exact Mass475.17
IUPAC NameN-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide
SMILESCC[C@H]1Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2CN(CCOc2ccccc2)C1=O
InChIInChI=1S/C26H25N3O6/c1-2-23-26(31)28(14-15-34-22-6-4-3-5-7-22)17-19-16-20(10-13-24(19)35-23)27-25(30)18-8-11-21(12-9-18)29(32)33/h3-13,16,23H,2,14-15,17H2,1H3,(H,27,30)/t23-/m1/s1
InChIKeyMREPYJZFOHHGIF-HSZRJFAPSA-N
XLogP4.43
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide
CID 93124083
N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide
CID 93120350
benzyl N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]carbamate
CID 93124093
4-chloro-N-[(2S)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121445
N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-(trifluoromethyl)benzamide
CID 93124131
N-[(2R)-4-[(2-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide
CID 93121632
N-[4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide
CID 42804167
N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide
CID 93124571
1-[2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea
CID 42801789
4-methoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121347
1-[2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea
CID 42801793
2-chloro-N-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121128

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-nitrobenzamide?
The IUPAC name of N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide (CID 93124091) is N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide is CC[C@H]1Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])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-nitrobenzamide?
The InChIKey is MREPYJZFOHHGIF-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25N3O6/c1-2-23-26(31)28(14-15-34-22-6-4-3-5-7-22)17-19-16-20(10-13-24(19)35-23)27-25(30)18-8-11-21(12-9-18)29(32)33/h3-13,16,23H,2,14-15,17H2,1H3,(H,27,30)/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-nitrobenzamide?
N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide has a molecular weight of 475.50 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-nitrobenzamide is sourced from PubChem (CID 93124091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).