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

C23H19F3N4O3 — CID 139478606

IUPAC8-(2-piperazin-1-yl-4-pyridinyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccnc(N4CCNCC4)c3)cc21
InChIInChI=1S/C23H19F3N4O3/c24-23(25,26)33-16-2-4-20-18(13-16)29-22(31)17-11-14(1-3-19(17)32-20)15-5-6-28-21(12-15)30-9-7-27-8-10-30/h1-6,11-13,27H,7-10H2,(H,29,31)
InChIKeyDOMDIHZBLZGSRN-UHFFFAOYSA-N
MW456.42 g/mol
LogP4.41
Rot. Bonds3

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

8-(2-piperazin-1-yl-4-pyridinyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 139478606) has the molecular formula C23H19F3N4O3 and a molecular weight of 456.42 g/mol. Its IUPAC name is 8-(2-piperazin-1-yl-4-pyridinyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-(2-piperazin-1-yl-4-pyridinyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID139478606
Molecular FormulaC23H19F3N4O3
Molecular Weight456.42 g/mol
Exact Mass456.14
IUPAC Name8-(2-piperazin-1-yl-4-pyridinyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccnc(N4CCNCC4)c3)cc21
InChIInChI=1S/C23H19F3N4O3/c24-23(25,26)33-16-2-4-20-18(13-16)29-22(31)17-11-14(1-3-19(17)32-20)15-5-6-28-21(12-15)30-9-7-27-8-10-30/h1-6,11-13,27H,7-10H2,(H,29,31)
InChIKeyDOMDIHZBLZGSRN-UHFFFAOYSA-N
XLogP4.41
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

Sonidegib
CID 24775005
3-isopropyl-N-(4-methyl-3-(3-(2-(methylamino)pyridin-4-yl)pyridin-2-yloxy)phenyl)benzamide
CID 44440296
3-tert-butyl-N-(3-(3-oxo-3,4-dihydropyrido[2,3-b]pyrazin-8-yloxy)phenyl)benzamide
CID 44133721
3-tert-butyl-N-(3-(2-methyl-3-oxo-3,4-dihydropyrido[2,3-b]pyrazin-8-yloxy) phenyl)benzamide
CID 44133905
3-tert-butyl-N-(3-(2-oxo-1,2-dihydropyrido[2,3-b]pyrazin-8-yloxy)phenyl)benzamide
CID 44134090
Sonidegib;LDE225; NVP-LDE 225
CID 53396339
N-(2,5-dimethoxy-4-{[(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino}phenyl)benzamide
CID 3240476
US10130633, Example 131
CID 90459713
US10130633, Example 158
CID 90459849
US10130633, Example 132
CID 122535834
US11649218, Example NCGC00481504
CID 139467536
US11649218, Example NCGC00508838
CID 139478595

Frequently Asked Questions

What is the IUPAC name of 8-(2-piperazin-1-yl-4-pyridinyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-(2-piperazin-1-yl-4-pyridinyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (CID 139478606) is 8-(2-piperazin-1-yl-4-pyridinyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-(2-piperazin-1-yl-4-pyridinyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-(2-piperazin-1-yl-4-pyridinyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccnc(N4CCNCC4)c3)cc21.
What is the InChIKey of 8-(2-piperazin-1-yl-4-pyridinyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is DOMDIHZBLZGSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3/c24-23(25,26)33-16-2-4-20-18(13-16)29-22(31)17-11-14(1-3-19(17)32-20)15-5-6-28-21(12-15)30-9-7-27-8-10-30/h1-6,11-13,27H,7-10H2,(H,29,31).
What are the key properties of 8-(2-piperazin-1-yl-4-pyridinyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
8-(2-piperazin-1-yl-4-pyridinyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 456.42 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-piperazin-1-yl-4-pyridinyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 139478606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).