8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one

C21H15F3N2O5 — CID 139467451

IUPAC8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cccc(OCCO)n3)cc21
InChIInChI=1S/C21H15F3N2O5/c22-21(23,24)31-13-5-7-18-16(11-13)26-20(28)14-10-12(4-6-17(14)30-18)15-2-1-3-19(25-15)29-9-8-27/h1-7,10-11,27H,8-9H2,(H,26,28)
InChIKeyIVPXLYURCHEJMH-UHFFFAOYSA-N
MW432.35 g/mol
LogP4.38
Rot. Bonds5

About 8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one

8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 139467451) has the molecular formula C21H15F3N2O5 and a molecular weight of 432.35 g/mol. Its IUPAC name is 8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID139467451
Molecular FormulaC21H15F3N2O5
Molecular Weight432.35 g/mol
Exact Mass432.09
IUPAC Name8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cccc(OCCO)n3)cc21
InChIInChI=1S/C21H15F3N2O5/c22-21(23,24)31-13-5-7-18-16(11-13)26-20(28)14-10-12(4-6-17(14)30-18)15-2-1-3-19(25-15)29-9-8-27/h1-7,10-11,27H,8-9H2,(H,26,28)
InChIKeyIVPXLYURCHEJMH-UHFFFAOYSA-N
XLogP4.38
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one with MolForge

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Related Compounds

US11649218, Example NCGC00532289
CID 139478646
US11649218, Example NCGC00508972
CID 139478650
US11649218, Example NCGC00508973
CID 139478654
US11649218, Example NCGC00507969
CID 139467313
US11649218, Example NCGC00371309
CID 139479005
2-(4-(6-((S)-1,2-dihydroxyethyl)pyridin-2-yl)phenoxy)-N-((R)-2,3-dihydroxypropyl)-5-(trifluoromethyl)benzamide
CID 117616732
6-[(2S)-2,3-dihydroxypropoxy]-N-[4-oxo-2-[3-(trifluoromethyl)phenyl]chromen-8-yl]pyridine-2-carboxamide
CID 58477327
6-(2,3-dihydroxypropoxy)-N-[4-oxo-2-[3-(trifluoromethyl)phenyl]chromen-8-yl]pyridine-2-carboxamide
CID 76798296
2-[4-[6-[(1S)-1,2-dihydroxyethyl]pyridin-2-yl]phenoxy]-N-(2,3-dihydroxypropyl)-5-(trifluoromethyl)benzamide
CID 118690953
2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-5-(trifluoromethyl)benzamide
CID 123918047
8-pyridin-3-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
CID 139478578
8-[6-(3-hydroxypyrrolidin-1-yl)pyridin-2-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
CID 139479274

Frequently Asked Questions

What is the IUPAC name of 8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (CID 139467451) is 8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cccc(OCCO)n3)cc21.
What is the InChIKey of 8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is IVPXLYURCHEJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O5/c22-21(23,24)31-13-5-7-18-16(11-13)26-20(28)14-10-12(4-6-17(14)30-18)15-2-1-3-19(25-15)29-9-8-27/h1-7,10-11,27H,8-9H2,(H,26,28).
What are the key properties of 8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 432.35 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 139467451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).