3-methyl-4-nitro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide

C20H21N3O5 — CID 40887242

IUPAC3-methyl-4-nitro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
SMILESCc1cc(C(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O5/c1-12-9-13(5-7-15(12)23(26)27)18(24)21-14-6-8-17-16(10-14)22(4)19(25)20(2,3)11-28-17/h5-10H,11H2,1-4H3,(H,21,24)
InChIKeyRRUQPWGLHUAWLR-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.54
Rot. Bonds3

About 3-methyl-4-nitro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide

3-methyl-4-nitro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide (PubChem CID 40887242) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
PubChem CID40887242
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name3-methyl-4-nitro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
SMILESCc1cc(C(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O5/c1-12-9-13(5-7-15(12)23(26)27)18(24)21-14-6-8-17-16(10-14)22(4)19(25)20(2,3)11-28-17/h5-10H,11H2,1-4H3,(H,21,24)
InChIKeyRRUQPWGLHUAWLR-UHFFFAOYSA-N
XLogP3.54
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.54
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

N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-methyl-4-nitrobenzamide
CID 40887158
3-(trifluoromethyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887237
3,4,5-trimethoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887214
2-fluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887248
3-methyl-4-nitro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 34040603
5-chloro-2-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887246
2-(4-fluorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide
CID 40887250
N-(3,4-difluorophenyl)-3-methyl-4-nitrobenzamide
CID 786997
2-methyl-N-(3-methyl-4-nitrophenyl)oxirane-2-carboxamide
CID 71420003
4-chloro-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887320
methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 5080605
1-(3-phenylpropyl)-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
CID 30378371

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide?
The IUPAC name of 3-methyl-4-nitro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide (CID 40887242) is 3-methyl-4-nitro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide is Cc1cc(C(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide?
The InChIKey is RRUQPWGLHUAWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-12-9-13(5-7-15(12)23(26)27)18(24)21-14-6-8-17-16(10-14)22(4)19(25)20(2,3)11-28-17/h5-10H,11H2,1-4H3,(H,21,24).
What are the key properties of 3-methyl-4-nitro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide?
3-methyl-4-nitro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide has a molecular weight of 383.40 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide is sourced from PubChem (CID 40887242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).