4-[(2,4-dimethoxyphenyl)methyl]-N-(4-nitrophenyl)-3-oxo-9-(trifluoromethyl)-5H-1,4-benzoxazepine-5-carboxamide

C26H22F3N3O7 — CID 71054835

IUPAC4-[(2,4-dimethoxyphenyl)methyl]-N-(4-nitrophenyl)-3-oxo-9-(trifluoromethyl)-5H-1,4-benzoxazepine-5-carboxamide
SMILESCOc1ccc(CN2C(=O)COc3c(cccc3C(F)(F)F)C2C(=O)Nc2ccc([N+](=O)[O-])cc2)c(OC)c1
InChIInChI=1S/C26H22F3N3O7/c1-37-18-11-6-15(21(12-18)38-2)13-31-22(33)14-39-24-19(4-3-5-20(24)26(27,28)29)23(31)25(34)30-16-7-9-17(10-8-16)32(35)36/h3-12,23H,13-14H2,1-2H3,(H,30,34)
InChIKeyYGEAKOWYMJHFKI-UHFFFAOYSA-N
MW545.47 g/mol
LogP4.73
Rot. Bonds7

About 4-[(2,4-dimethoxyphenyl)methyl]-N-(4-nitrophenyl)-3-oxo-9-(trifluoromethyl)-5H-1,4-benzoxazepine-5-carboxamide

4-[(2,4-dimethoxyphenyl)methyl]-N-(4-nitrophenyl)-3-oxo-9-(trifluoromethyl)-5H-1,4-benzoxazepine-5-carboxamide (PubChem CID 71054835) has the molecular formula C26H22F3N3O7 and a molecular weight of 545.47 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)methyl]-N-(4-nitrophenyl)-3-oxo-9-(trifluoromethyl)-5H-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound Name4-[(2,4-dimethoxyphenyl)methyl]-N-(4-nitrophenyl)-3-oxo-9-(trifluoromethyl)-5H-1,4-benzoxazepine-5-carboxamide
PubChem CID71054835
Molecular FormulaC26H22F3N3O7
Molecular Weight545.47 g/mol
Exact Mass545.14
IUPAC Name4-[(2,4-dimethoxyphenyl)methyl]-N-(4-nitrophenyl)-3-oxo-9-(trifluoromethyl)-5H-1,4-benzoxazepine-5-carboxamide
SMILESCOc1ccc(CN2C(=O)COc3c(cccc3C(F)(F)F)C2C(=O)Nc2ccc([N+](=O)[O-])cc2)c(OC)c1
InChIInChI=1S/C26H22F3N3O7/c1-37-18-11-6-15(21(12-18)38-2)13-31-22(33)14-39-24-19(4-3-5-20(24)26(27,28)29)23(31)25(34)30-16-7-9-17(10-8-16)32(35)36/h3-12,23H,13-14H2,1-2H3,(H,30,34)
InChIKeyYGEAKOWYMJHFKI-UHFFFAOYSA-N
XLogP4.73
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-[(2,4-dimethoxyphenyl)methyl]-9-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-5H-1,4-benzoxazepine-5-carboxamide
CID 71054919
4-[(2,4-dimethoxyphenyl)methyl]-2,9-dimethyl-N-(4-nitrophenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide
CID 71054851
4-[(2,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)-5-oxomorpholine-2-carboxylic acid
CID 174188144
N-(4-methoxyphenyl)-3-oxo-4-(2,2,2-trifluoroethyl)-5H-1,4-benzoxazepine-5-carboxamide
CID 53300130
N-(4-methoxyphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide
CID 53300134
(2R)-2-(2,4-dimethoxyphenyl)-N-(4-nitrophenyl)pyrrolidine-1-carboxamide
CID 39972982
1-(2-methoxy-5-methylphenyl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 43025512
4-[(2,4-dimethoxyphenyl)methyl-[4-[[4-[(2,4-dimethoxyphenyl)methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoic acid
CID 139194868
1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838017
1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide
CID 3739993
2-(2,4-dimethoxyphenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)acetamide
CID 84554768
4-[(2,4-dimethoxyphenyl)methyl]-2-(4-nitrophenyl)morpholine
CID 77271766

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxyphenyl)methyl]-N-(4-nitrophenyl)-3-oxo-9-(trifluoromethyl)-5H-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of 4-[(2,4-dimethoxyphenyl)methyl]-N-(4-nitrophenyl)-3-oxo-9-(trifluoromethyl)-5H-1,4-benzoxazepine-5-carboxamide (CID 71054835) is 4-[(2,4-dimethoxyphenyl)methyl]-N-(4-nitrophenyl)-3-oxo-9-(trifluoromethyl)-5H-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)methyl]-N-(4-nitrophenyl)-3-oxo-9-(trifluoromethyl)-5H-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for 4-[(2,4-dimethoxyphenyl)methyl]-N-(4-nitrophenyl)-3-oxo-9-(trifluoromethyl)-5H-1,4-benzoxazepine-5-carboxamide is COc1ccc(CN2C(=O)COc3c(cccc3C(F)(F)F)C2C(=O)Nc2ccc([N+](=O)[O-])cc2)c(OC)c1.
What is the InChIKey of 4-[(2,4-dimethoxyphenyl)methyl]-N-(4-nitrophenyl)-3-oxo-9-(trifluoromethyl)-5H-1,4-benzoxazepine-5-carboxamide?
The InChIKey is YGEAKOWYMJHFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O7/c1-37-18-11-6-15(21(12-18)38-2)13-31-22(33)14-39-24-19(4-3-5-20(24)26(27,28)29)23(31)25(34)30-16-7-9-17(10-8-16)32(35)36/h3-12,23H,13-14H2,1-2H3,(H,30,34).
What are the key properties of 4-[(2,4-dimethoxyphenyl)methyl]-N-(4-nitrophenyl)-3-oxo-9-(trifluoromethyl)-5H-1,4-benzoxazepine-5-carboxamide?
4-[(2,4-dimethoxyphenyl)methyl]-N-(4-nitrophenyl)-3-oxo-9-(trifluoromethyl)-5H-1,4-benzoxazepine-5-carboxamide has a molecular weight of 545.47 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethoxyphenyl)methyl]-N-(4-nitrophenyl)-3-oxo-9-(trifluoromethyl)-5H-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 71054835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).