4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C21H18F3N3O3 — CID 71183500

IUPAC4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1CCn1cccn1
InChIInChI=1S/C21H18F3N3O3/c22-21(23,24)30-17-5-2-15(3-6-17)16-4-7-19-18(14-16)20(28)26(12-13-29-19)10-11-27-9-1-8-25-27/h1-9,14H,10-13H2
InChIKeyJESDSBCOTISVEB-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.98
Rot. Bonds5

About 4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 71183500) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID71183500
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1CCn1cccn1
InChIInChI=1S/C21H18F3N3O3/c22-21(23,24)30-17-5-2-15(3-6-17)16-4-7-19-18(14-16)20(28)26(12-13-29-19)10-11-27-9-1-8-25-27/h1-9,14H,10-13H2
InChIKeyJESDSBCOTISVEB-UHFFFAOYSA-N
XLogP3.98
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoro-1-[4-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
CID 59604870
4-[(3-Fluoropyridin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183270
4-(Pyridin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183285
7-[4-(Trifluoromethoxy)phenyl]-4-[[3-(trifluoromethyl)pyridin-2-yl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 89350072
5-(1-Methylpyrazol-4-yl)-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
CID 132041675
4-[2-carbamoyl-4-(1-methylpyrazol-4-yl)phenoxy]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 145970062
2-ethoxy-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 1224532
2-{1-[(3R,6R)-6-Methy-1-{[2-(2,2,2-trifluoroethoxy)phenyl]carbonyl} piperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121314186
2-{1-[(3R,6R)-1-{[2-(2,2-Difluoroethoxy)phenyl]carbonyl}-6-methylpiperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121344817
5-(trans-2-((4,4-difluorocyclohexyl)-amino)cyclopropyl)-2-methoxy-N-(1-methyl-1H-pyrazol-4-yl)benzamide dihydrochloride
CID 117886287
US11649218, Example NCGC00387298
CID 139467365
US11649218, Example NCGC00387293
CID 139468071

Frequently Asked Questions

What is the IUPAC name of 4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 71183500) is 4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1CCn1cccn1.
What is the InChIKey of 4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is JESDSBCOTISVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c22-21(23,24)30-17-5-2-15(3-6-17)16-4-7-19-18(14-16)20(28)26(12-13-29-19)10-11-27-9-1-8-25-27/h1-9,14H,10-13H2.
What are the key properties of 4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 417.39 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 71183500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).