(4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C19H17ClF3NO3 — CID 57396357

IUPAC(4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESC[C@@H]1COc2ccc(OC(F)(F)F)cc2[C@H](C)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClF3NO3/c1-11-10-26-17-8-7-15(27-19(21,22)23)9-16(17)12(2)24(11)18(25)13-3-5-14(20)6-4-13/h3-9,11-12H,10H2,1-2H3/t11-,12+/m1/s1
InChIKeyZJGXKDOWNYGOPT-NEPJUHHUSA-N
MW399.80 g/mol
LogP5.22
Rot. Bonds2

About (4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 57396357) has the molecular formula C19H17ClF3NO3 and a molecular weight of 399.80 g/mol. Its IUPAC name is (4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID57396357
Molecular FormulaC19H17ClF3NO3
Molecular Weight399.80 g/mol
Exact Mass399.08
IUPAC Name(4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESC[C@@H]1COc2ccc(OC(F)(F)F)cc2[C@H](C)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClF3NO3/c1-11-10-26-17-8-7-15(27-19(21,22)23)9-16(17)12(2)24(11)18(25)13-3-5-14(20)6-4-13/h3-9,11-12H,10H2,1-2H3/t11-,12+/m1/s1
InChIKeyZJGXKDOWNYGOPT-NEPJUHHUSA-N
XLogP5.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.80
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 57396357) is (4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is C[C@@H]1COc2ccc(OC(F)(F)F)cc2[C@H](C)N1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is ZJGXKDOWNYGOPT-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H17ClF3NO3/c1-11-10-26-17-8-7-15(27-19(21,22)23)9-16(17)12(2)24(11)18(25)13-3-5-14(20)6-4-13/h3-9,11-12H,10H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 399.80 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 57396357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).