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

C27H25F3N2O5 — CID 71054919

IUPAC4-[(2,4-dimethoxyphenyl)methyl]-9-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-5H-1,4-benzoxazepine-5-carboxamide
SMILESCOc1ccc(CN2C(=O)COc3c(C)cccc3C2C(=O)Nc2ccc(C(F)(F)F)cc2)c(OC)c1
InChIInChI=1S/C27H25F3N2O5/c1-16-5-4-6-21-24(26(34)31-19-10-8-18(9-11-19)27(28,29)30)32(23(33)15-37-25(16)21)14-17-7-12-20(35-2)13-22(17)36-3/h4-13,24H,14-15H2,1-3H3,(H,31,34)
InChIKeyJQCHUZCYSPSYHV-UHFFFAOYSA-N
MW514.50 g/mol
LogP5.13
Rot. Bonds6

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

4-[(2,4-dimethoxyphenyl)methyl]-9-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-5H-1,4-benzoxazepine-5-carboxamide (PubChem CID 71054919) has the molecular formula C27H25F3N2O5 and a molecular weight of 514.50 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)methyl]-9-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-5H-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound Name4-[(2,4-dimethoxyphenyl)methyl]-9-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-5H-1,4-benzoxazepine-5-carboxamide
PubChem CID71054919
Molecular FormulaC27H25F3N2O5
Molecular Weight514.50 g/mol
Exact Mass514.17
IUPAC Name4-[(2,4-dimethoxyphenyl)methyl]-9-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-5H-1,4-benzoxazepine-5-carboxamide
SMILESCOc1ccc(CN2C(=O)COc3c(C)cccc3C2C(=O)Nc2ccc(C(F)(F)F)cc2)c(OC)c1
InChIInChI=1S/C27H25F3N2O5/c1-16-5-4-6-21-24(26(34)31-19-10-8-18(9-11-19)27(28,29)30)32(23(33)15-37-25(16)21)14-17-7-12-20(35-2)13-22(17)36-3/h4-13,24H,14-15H2,1-3H3,(H,31,34)
InChIKeyJQCHUZCYSPSYHV-UHFFFAOYSA-N
XLogP5.13
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.50
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2,4-dimethoxyphenyl)methyl]-N-(4-nitrophenyl)-3-oxo-9-(trifluoromethyl)-5H-1,4-benzoxazepine-5-carboxamide
CID 71054835
4-[(2,4-dimethoxyphenyl)methyl]-2,9-dimethyl-N-(4-nitrophenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide
CID 71054851
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
1-(3-methoxyphenyl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46635658
1-N-(3-methoxyphenyl)-2-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109143378
N-[4-[(R)-hydroxy-[(3R)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]morpholin-3-yl]methyl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 56774818
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 31129739
2-(2,4-dimethoxyphenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)acetamide
CID 84554768
3-[(2,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 3719146
(5S)-4-[(2,4-dimethoxyphenyl)methyl]-5-(4-methylpiperidine-1-carbonyl)morpholin-3-one
CID 91919581
1-[(2,4-dimethoxyphenyl)methyl]-4-methylazetidin-2-one
CID 154478411

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxyphenyl)methyl]-9-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-5H-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of 4-[(2,4-dimethoxyphenyl)methyl]-9-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-5H-1,4-benzoxazepine-5-carboxamide (CID 71054919) is 4-[(2,4-dimethoxyphenyl)methyl]-9-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-5H-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)methyl]-9-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-5H-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for 4-[(2,4-dimethoxyphenyl)methyl]-9-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-5H-1,4-benzoxazepine-5-carboxamide is COc1ccc(CN2C(=O)COc3c(C)cccc3C2C(=O)Nc2ccc(C(F)(F)F)cc2)c(OC)c1.
What is the InChIKey of 4-[(2,4-dimethoxyphenyl)methyl]-9-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-5H-1,4-benzoxazepine-5-carboxamide?
The InChIKey is JQCHUZCYSPSYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O5/c1-16-5-4-6-21-24(26(34)31-19-10-8-18(9-11-19)27(28,29)30)32(23(33)15-37-25(16)21)14-17-7-12-20(35-2)13-22(17)36-3/h4-13,24H,14-15H2,1-3H3,(H,31,34).
What are the key properties of 4-[(2,4-dimethoxyphenyl)methyl]-9-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-5H-1,4-benzoxazepine-5-carboxamide?
4-[(2,4-dimethoxyphenyl)methyl]-9-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-5H-1,4-benzoxazepine-5-carboxamide has a molecular weight of 514.50 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethoxyphenyl)methyl]-9-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-5H-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 71054919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).