N-(4-methoxyphenyl)-3-oxo-4-(2,2,2-trifluoroethyl)-5H-1,4-benzoxazepine-5-carboxamide

C19H17F3N2O4 — CID 53300130

IUPACN-(4-methoxyphenyl)-3-oxo-4-(2,2,2-trifluoroethyl)-5H-1,4-benzoxazepine-5-carboxamide
SMILESCOc1ccc(NC(=O)C2c3ccccc3OCC(=O)N2CC(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2O4/c1-27-13-8-6-12(7-9-13)23-18(26)17-14-4-2-3-5-15(14)28-10-16(25)24(17)11-19(20,21)22/h2-9,17H,10-11H2,1H3,(H,23,26)
InChIKeyIWCYKYFECKPRRL-UHFFFAOYSA-N
MW394.35 g/mol
LogP3.16
Rot. Bonds4

About N-(4-methoxyphenyl)-3-oxo-4-(2,2,2-trifluoroethyl)-5H-1,4-benzoxazepine-5-carboxamide

N-(4-methoxyphenyl)-3-oxo-4-(2,2,2-trifluoroethyl)-5H-1,4-benzoxazepine-5-carboxamide (PubChem CID 53300130) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-oxo-4-(2,2,2-trifluoroethyl)-5H-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-oxo-4-(2,2,2-trifluoroethyl)-5H-1,4-benzoxazepine-5-carboxamide
PubChem CID53300130
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC NameN-(4-methoxyphenyl)-3-oxo-4-(2,2,2-trifluoroethyl)-5H-1,4-benzoxazepine-5-carboxamide
SMILESCOc1ccc(NC(=O)C2c3ccccc3OCC(=O)N2CC(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2O4/c1-27-13-8-6-12(7-9-13)23-18(26)17-14-4-2-3-5-15(14)28-10-16(25)24(17)11-19(20,21)22/h2-9,17H,10-11H2,1H3,(H,23,26)
InChIKeyIWCYKYFECKPRRL-UHFFFAOYSA-N
XLogP3.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(4-methoxyphenyl)-3-oxo-4-(2,2,2-trifluoroethyl)-5H-1,4-benzoxazepine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methoxyphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide
CID 53300134
4-[(2,4-dimethoxyphenyl)methyl]-9-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-5H-1,4-benzoxazepine-5-carboxamide
CID 71054919
N-(4-methoxyphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 1455414
4-[(2,4-dimethoxyphenyl)methyl]-N-(4-nitrophenyl)-3-oxo-9-(trifluoromethyl)-5H-1,4-benzoxazepine-5-carboxamide
CID 71054835
1-(4-methoxyphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111819055
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 119146886
N-(4-methoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2902385
N-(4-methoxyphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
CID 3830441
2-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide
CID 146051748
N-butyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide
CID 53300177
N-(4-methoxyphenyl)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 4679189
1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955360

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3-oxo-4-(2,2,2-trifluoroethyl)-5H-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-3-oxo-4-(2,2,2-trifluoroethyl)-5H-1,4-benzoxazepine-5-carboxamide (CID 53300130) is N-(4-methoxyphenyl)-3-oxo-4-(2,2,2-trifluoroethyl)-5H-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-3-oxo-4-(2,2,2-trifluoroethyl)-5H-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-3-oxo-4-(2,2,2-trifluoroethyl)-5H-1,4-benzoxazepine-5-carboxamide is COc1ccc(NC(=O)C2c3ccccc3OCC(=O)N2CC(F)(F)F)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3-oxo-4-(2,2,2-trifluoroethyl)-5H-1,4-benzoxazepine-5-carboxamide?
The InChIKey is IWCYKYFECKPRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c1-27-13-8-6-12(7-9-13)23-18(26)17-14-4-2-3-5-15(14)28-10-16(25)24(17)11-19(20,21)22/h2-9,17H,10-11H2,1H3,(H,23,26).
What are the key properties of N-(4-methoxyphenyl)-3-oxo-4-(2,2,2-trifluoroethyl)-5H-1,4-benzoxazepine-5-carboxamide?
N-(4-methoxyphenyl)-3-oxo-4-(2,2,2-trifluoroethyl)-5H-1,4-benzoxazepine-5-carboxamide has a molecular weight of 394.35 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3-oxo-4-(2,2,2-trifluoroethyl)-5H-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 53300130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).