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

C19H17ClF3NO2 — CID 57398158

IUPAC(4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESC[C@@H]1COc2ccc(C(F)(F)F)cc2[C@H](C)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClF3NO2/c1-11-10-26-17-8-5-14(19(21,22)23)9-16(17)12(2)24(11)18(25)13-3-6-15(20)7-4-13/h3-9,11-12H,10H2,1-2H3/t11-,12+/m1/s1
InChIKeyJHNBWFXMUOMHMH-NEPJUHHUSA-N
MW383.80 g/mol
LogP5.34
Rot. Bonds1

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

(4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 57398158) has the molecular formula C19H17ClF3NO2 and a molecular weight of 383.80 g/mol. Its IUPAC name is (4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID57398158
Molecular FormulaC19H17ClF3NO2
Molecular Weight383.80 g/mol
Exact Mass383.09
IUPAC Name(4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESC[C@@H]1COc2ccc(C(F)(F)F)cc2[C@H](C)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClF3NO2/c1-11-10-26-17-8-5-14(19(21,22)23)9-16(17)12(2)24(11)18(25)13-3-6-15(20)7-4-13/h3-9,11-12H,10H2,1-2H3/t11-,12+/m1/s1
InChIKeyJHNBWFXMUOMHMH-NEPJUHHUSA-N
XLogP5.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.80
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 57398158) is (4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is C[C@@H]1COc2ccc(C(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-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is JHNBWFXMUOMHMH-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H17ClF3NO2/c1-11-10-26-17-8-5-14(19(21,22)23)9-16(17)12(2)24(11)18(25)13-3-6-15(20)7-4-13/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-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 383.80 g/mol, XLogP of 5.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 57398158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).