N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3-nitrobenzamide

C17H15N3O5 — CID 44963923

IUPACN-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3-nitrobenzamide
SMILESCN1CCOc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2C1=O
InChIInChI=1S/C17H15N3O5/c1-19-7-8-25-15-6-5-12(10-14(15)17(19)22)18-16(21)11-3-2-4-13(9-11)20(23)24/h2-6,9-10H,7-8H2,1H3,(H,18,21)
InChIKeyIPKVSNOEGGIBJU-UHFFFAOYSA-N
MW341.32 g/mol
LogP2.31
Rot. Bonds3

About N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3-nitrobenzamide

N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3-nitrobenzamide (PubChem CID 44963923) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3-nitrobenzamide
PubChem CID44963923
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC NameN-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3-nitrobenzamide
SMILESCN1CCOc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2C1=O
InChIInChI=1S/C17H15N3O5/c1-19-7-8-25-15-6-5-12(10-14(15)17(19)22)18-16(21)11-3-2-4-13(9-11)20(23)24/h2-6,9-10H,7-8H2,1H3,(H,18,21)
InChIKeyIPKVSNOEGGIBJU-UHFFFAOYSA-N
XLogP2.31
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide
CID 40957925
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-nitrobenzenesulfonamide
CID 44964443
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)cyclopentanecarboxamide
CID 16812651
4-methyl-8-nitro-2,3-dihydro-1,4-benzoxazepin-5-one
CID 67263378
(2S)-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)oxolane-2-carboxamide
CID 40957932
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-(3-methylphenyl)acetamide
CID 40957969
5-bromo-2-chloro-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide
CID 44963927
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
2-(difluoromethylsulfonyl)-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide
CID 71806552
N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 870378
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-thiophen-2-ylacetamide
CID 16826898
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3-nitrobenzamide?
The IUPAC name of N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3-nitrobenzamide (CID 44963923) is N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3-nitrobenzamide?
The canonical SMILES for N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3-nitrobenzamide is CN1CCOc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2C1=O.
What is the InChIKey of N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3-nitrobenzamide?
The InChIKey is IPKVSNOEGGIBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-19-7-8-25-15-6-5-12(10-14(15)17(19)22)18-16(21)11-3-2-4-13(9-11)20(23)24/h2-6,9-10H,7-8H2,1H3,(H,18,21).
What are the key properties of N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3-nitrobenzamide?
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3-nitrobenzamide has a molecular weight of 341.32 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3-nitrobenzamide is sourced from PubChem (CID 44963923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).