8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one

C21H18F3N3O4 — CID 139479208

IUPAC8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCC(C)(O)Cn1cc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)cn1
InChIInChI=1S/C21H18F3N3O4/c1-20(2,29)11-27-10-13(9-25-27)12-3-5-17-15(7-12)19(28)26-16-8-14(31-21(22,23)24)4-6-18(16)30-17/h3-10,29H,11H2,1-2H3,(H,26,28)
InChIKeyYJSQZFXBJMKVHM-UHFFFAOYSA-N
MW433.39 g/mol
LogP4.58
Rot. Bonds4

About 8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one

8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 139479208) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is 8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID139479208
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Name8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCC(C)(O)Cn1cc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)cn1
InChIInChI=1S/C21H18F3N3O4/c1-20(2,29)11-27-10-13(9-25-27)12-3-5-17-15(7-12)19(28)26-16-8-14(31-21(22,23)24)4-6-18(16)30-17/h3-10,29H,11H2,1-2H3,(H,26,28)
InChIKeyYJSQZFXBJMKVHM-UHFFFAOYSA-N
XLogP4.58
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-fluoro-2-methoxyphenyl)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134810430
US11649218, Example NCGC00507969
CID 139467313
US11649218, Example NCGC00387298
CID 139467365
US11649218, Example NCGC00387293
CID 139468071
US11649218, Example NCGC00387295
CID 139478583
US11649218, Example NCGC00411874
CID 139479002
US11649218, Example NCGC00371309
CID 139479005
US11649218, Example NCGC00373058
CID 139479178
US11649218, Example NCGC00387297
CID 139479265
6-(2-methoxyphenyl)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134810425
6-(2-hydroxyphenyl)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134810536
4-[[1-(Difluoromethyl)pyrazol-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183211

Frequently Asked Questions

What is the IUPAC name of 8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (CID 139479208) is 8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is CC(C)(O)Cn1cc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)cn1.
What is the InChIKey of 8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is YJSQZFXBJMKVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c1-20(2,29)11-27-10-13(9-25-27)12-3-5-17-15(7-12)19(28)26-16-8-14(31-21(22,23)24)4-6-18(16)30-17/h3-10,29H,11H2,1-2H3,(H,26,28).
What are the key properties of 8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 433.39 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 139479208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).