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

C21H15F3N2O5 — CID 139467313

IUPAC8-[2-(2-hydroxyethoxy)-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccnc(OCCO)c3)cc21
InChIInChI=1S/C21H15F3N2O5/c22-21(23,24)31-14-2-4-18-16(11-14)26-20(28)15-9-12(1-3-17(15)30-18)13-5-6-25-19(10-13)29-8-7-27/h1-6,9-11,27H,7-8H2,(H,26,28)
InChIKeyJEANNGHDTAWDLE-UHFFFAOYSA-N
MW432.35 g/mol
LogP4.38
Rot. Bonds5

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

8-[2-(2-hydroxyethoxy)-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 139467313) has the molecular formula C21H15F3N2O5 and a molecular weight of 432.35 g/mol. Its IUPAC name is 8-[2-(2-hydroxyethoxy)-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-[2-(2-hydroxyethoxy)-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID139467313
Molecular FormulaC21H15F3N2O5
Molecular Weight432.35 g/mol
Exact Mass432.09
IUPAC Name8-[2-(2-hydroxyethoxy)-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccnc(OCCO)c3)cc21
InChIInChI=1S/C21H15F3N2O5/c22-21(23,24)31-14-2-4-18-16(11-14)26-20(28)15-9-12(1-3-17(15)30-18)13-5-6-25-19(10-13)29-8-7-27/h1-6,9-11,27H,7-8H2,(H,26,28)
InChIKeyJEANNGHDTAWDLE-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-[2-(2-hydroxyethoxy)-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one with MolForge

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Related Compounds

4-(Pyridin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183285
US11649218, Example NCGC00481504
CID 139467536
US11649218, Example NCGC00508838
CID 139478595
US11649218, Example NCGC00508975
CID 139478599
US11649218, Example NCGC00507975
CID 139478649
US11649218, Example NCGC00508972
CID 139478650
US11649218, Example NCGC00387298
CID 139467365
US11649218, Example NCGC00373063
CID 139467393
US11649218, Example NCGC00532318
CID 139467451
US11649218, Example NCGC00481507
CID 139467866
US11649218, Example NCGC00387295
CID 139478583
US11649218, Example NCGC00373060
CID 139478606

Frequently Asked Questions

What is the IUPAC name of 8-[2-(2-hydroxyethoxy)-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-[2-(2-hydroxyethoxy)-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (CID 139467313) is 8-[2-(2-hydroxyethoxy)-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-[2-(2-hydroxyethoxy)-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-[2-(2-hydroxyethoxy)-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccnc(OCCO)c3)cc21.
What is the InChIKey of 8-[2-(2-hydroxyethoxy)-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is JEANNGHDTAWDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O5/c22-21(23,24)31-14-2-4-18-16(11-14)26-20(28)15-9-12(1-3-17(15)30-18)13-5-6-25-19(10-13)29-8-7-27/h1-6,9-11,27H,7-8H2,(H,26,28).
What are the key properties of 8-[2-(2-hydroxyethoxy)-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
8-[2-(2-hydroxyethoxy)-4-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-[2-(2-hydroxyethoxy)-4-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 139467313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).