N-[4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide

C24H21N3O6 — CID 42804167

IUPACN-[4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide
SMILESCOc1cccc(CN2Cc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3OCC2=O)c1
InChIInChI=1S/C24H21N3O6/c1-32-21-4-2-3-16(11-21)13-26-14-18-12-19(7-10-22(18)33-15-23(26)28)25-24(29)17-5-8-20(9-6-17)27(30)31/h2-12H,13-15H2,1H3,(H,25,29)
InChIKeySFAKKDGRKWZKAJ-UHFFFAOYSA-N
MW447.45 g/mol
LogP3.78
Rot. Bonds6

About N-[4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide

N-[4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide (PubChem CID 42804167) has the molecular formula C24H21N3O6 and a molecular weight of 447.45 g/mol. Its IUPAC name is N-[4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide
PubChem CID42804167
Molecular FormulaC24H21N3O6
Molecular Weight447.45 g/mol
Exact Mass447.14
IUPAC NameN-[4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide
SMILESCOc1cccc(CN2Cc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3OCC2=O)c1
InChIInChI=1S/C24H21N3O6/c1-32-21-4-2-3-16(11-21)13-26-14-18-12-19(7-10-22(18)33-15-23(26)28)25-24(29)17-5-8-20(9-6-17)27(30)31/h2-12H,13-15H2,1H3,(H,25,29)
InChIKeySFAKKDGRKWZKAJ-UHFFFAOYSA-N
XLogP3.78
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.78
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'}

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Related Compounds

N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-4-chlorobenzamide
CID 42801687
3,5-dimethoxy-N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42801703
N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide
CID 93120350
N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-(trifluoromethyl)benzamide
CID 93124131
4-benzyl-N-(4-ethylphenyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide
CID 91894734
N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide
CID 93124091
[2-[[4-[(2,4-dimethoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate
CID 42804254
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19408481
2-fluoro-N-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93124194
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide
CID 93121602
4-(2-methoxyethyl)-3-oxo-N-phenyl-5H-1,4-benzoxazepine-7-carboxamide
CID 91894681
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide?
The IUPAC name of N-[4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide (CID 42804167) is N-[4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide is COc1cccc(CN2Cc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3OCC2=O)c1.
What is the InChIKey of N-[4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide?
The InChIKey is SFAKKDGRKWZKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6/c1-32-21-4-2-3-16(11-21)13-26-14-18-12-19(7-10-22(18)33-15-23(26)28)25-24(29)17-5-8-20(9-6-17)27(30)31/h2-12H,13-15H2,1H3,(H,25,29).
What are the key properties of N-[4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide?
N-[4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide has a molecular weight of 447.45 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide is sourced from PubChem (CID 42804167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).