N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide

C21H15N3O5 — CID 40947161

IUPACN-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide
SMILESCN1C(=O)c2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc2Oc2ccccc21
InChIInChI=1S/C21H15N3O5/c1-23-17-8-4-5-9-19(17)29-18-11-10-13(12-15(18)21(23)26)22-20(25)14-6-2-3-7-16(14)24(27)28/h2-12H,1H3,(H,22,25)
InChIKeyPZKFFOKXJMTJMB-UHFFFAOYSA-N
MW389.37 g/mol
LogP4.23
Rot. Bonds3

About N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide

N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide (PubChem CID 40947161) has the molecular formula C21H15N3O5 and a molecular weight of 389.37 g/mol. Its IUPAC name is N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide
PubChem CID40947161
Molecular FormulaC21H15N3O5
Molecular Weight389.37 g/mol
Exact Mass389.10
IUPAC NameN-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide
SMILESCN1C(=O)c2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc2Oc2ccccc21
InChIInChI=1S/C21H15N3O5/c1-23-17-8-4-5-9-19(17)29-18-11-10-13(12-15(18)21(23)26)22-20(25)14-6-2-3-7-16(14)24(27)28/h2-12H,1H3,(H,22,25)
InChIKeyPZKFFOKXJMTJMB-UHFFFAOYSA-N
XLogP4.23
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 54.23
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-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)carbamoyl]phenyl] acetate
CID 40947157
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide
CID 40947537
N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)butanamide
CID 20933384
3-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)butanamide
CID 40947113
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide
CID 40947791
N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)adamantane-1-carboxamide
CID 18571312
2-bromo-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947312
3-cyclopentyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)propanamide
CID 20933383
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
3-(2-chlorophenyl)-5-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-1,2-oxazole-4-carboxamide
CID 18571314
2-nitro-N-[8-[(2-nitrobenzoyl)amino]-5,5-dioxodibenzothiophen-2-yl]benzamide
CID 2179848
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 51273364

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide?
The IUPAC name of N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide (CID 40947161) is N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide.
What is the SMILES notation for N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide?
The canonical SMILES for N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide is CN1C(=O)c2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc2Oc2ccccc21.
What is the InChIKey of N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide?
The InChIKey is PZKFFOKXJMTJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5/c1-23-17-8-4-5-9-19(17)29-18-11-10-13(12-15(18)21(23)26)22-20(25)14-6-2-3-7-16(14)24(27)28/h2-12H,1H3,(H,22,25).
What are the key properties of N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide?
N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide has a molecular weight of 389.37 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide is sourced from PubChem (CID 40947161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).