2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide

C20H21F3N2O3 — CID 78903213

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
SMILESO=C(CN1CCOc2ccccc2C1)NCCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H21F3N2O3/c21-20(22,23)28-17-7-5-15(6-8-17)9-10-24-19(26)14-25-11-12-27-18-4-2-1-3-16(18)13-25/h1-8H,9-14H2,(H,24,26)
InChIKeyAVQFJQCWYVRBOS-UHFFFAOYSA-N
MW394.39 g/mol
LogP3.14
Rot. Bonds6

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide (PubChem CID 78903213) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
PubChem CID78903213
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
SMILESO=C(CN1CCOc2ccccc2C1)NCCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H21F3N2O3/c21-20(22,23)28-17-7-5-15(6-8-17)9-10-24-19(26)14-25-11-12-27-18-4-2-1-3-16(18)13-25/h1-8H,9-14H2,(H,24,26)
InChIKeyAVQFJQCWYVRBOS-UHFFFAOYSA-N
XLogP3.14
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-oxo-1H-isoindol-2-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 178076823
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]acetamide
CID 50966305
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide;hydrochloride
CID 120771688
3-amino-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide;hydrochloride
CID 119288366
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(triazol-1-yl)propyl]acetamide
CID 135103472
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[4-(trifluoromethoxy)phenyl]propanamide
CID 86938770
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide
CID 131930231
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 131947613
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-methoxy-2-thiophen-2-ylethyl)acetamide
CID 131913405
butyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetate
CID 60968558
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 18116816
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(1-methylpyrazol-3-yl)acetamide
CID 135112335

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide (CID 78903213) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide is O=C(CN1CCOc2ccccc2C1)NCCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?
The InChIKey is AVQFJQCWYVRBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c21-20(22,23)28-17-7-5-15(6-8-17)9-10-24-19(26)14-25-11-12-27-18-4-2-1-3-16(18)13-25/h1-8H,9-14H2,(H,24,26).
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide has a molecular weight of 394.39 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide is sourced from PubChem (CID 78903213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).