7-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one

C24H19F3N2O3 — CID 159865503

IUPAC7-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C(Cc1ccc2c(c1)C(=O)N(Cc1ccccn1)CCO2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H19F3N2O3/c25-24(26,27)18-7-5-17(6-8-18)21(30)14-16-4-9-22-20(13-16)23(31)29(11-12-32-22)15-19-3-1-2-10-28-19/h1-10,13H,11-12,14-15H2
InChIKeyNRRIKPDKOCWZRK-UHFFFAOYSA-N
MW440.42 g/mol
LogP4.56
Rot. Bonds5

About 7-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one

7-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 159865503) has the molecular formula C24H19F3N2O3 and a molecular weight of 440.42 g/mol. Its IUPAC name is 7-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID159865503
Molecular FormulaC24H19F3N2O3
Molecular Weight440.42 g/mol
Exact Mass440.13
IUPAC Name7-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C(Cc1ccc2c(c1)C(=O)N(Cc1ccccn1)CCO2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H19F3N2O3/c25-24(26,27)18-7-5-17(6-8-18)21(30)14-16-4-9-22-20(13-16)23(31)29(11-12-32-22)15-19-3-1-2-10-28-19/h1-10,13H,11-12,14-15H2
InChIKeyNRRIKPDKOCWZRK-UHFFFAOYSA-N
XLogP4.56
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one 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

4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183042
4-(pyridin-2-ylmethyl)-7-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183515
4-(pyridin-2-ylmethyl)-7-[2-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 160765920
4-(pyrimidin-2-ylmethyl)-7-[2-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 153149500
4-(pyrimidin-2-ylmethyl)-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 153122838
3-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 105095584
1-[4-(3-pyridin-2-ylpropanoyl)-2-pyridinyl]-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
CID 58247776
4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one
CID 71183748
7-[4-(trifluoromethoxy)phenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71503093
4-(pyrimidin-2-ylmethyl)-7-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 162676584
4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;sulfuric acid
CID 157362355
1-pyridin-2-yl-2-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 71487498

Frequently Asked Questions

What is the IUPAC name of 7-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 7-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (CID 159865503) is 7-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is O=C(Cc1ccc2c(c1)C(=O)N(Cc1ccccn1)CCO2)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 7-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is NRRIKPDKOCWZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O3/c25-24(26,27)18-7-5-17(6-8-18)21(30)14-16-4-9-22-20(13-16)23(31)29(11-12-32-22)15-19-3-1-2-10-28-19/h1-10,13H,11-12,14-15H2.
What are the key properties of 7-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
7-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 440.42 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 159865503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).