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

C23H14F3N3O3 — CID 139479002

IUPAC8-[3-(1H-pyrazol-5-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cccc(-c4ccn[nH]4)c3)cc21
InChIInChI=1S/C23H14F3N3O3/c24-23(25,26)32-16-5-7-21-19(12-16)28-22(30)17-11-14(4-6-20(17)31-21)13-2-1-3-15(10-13)18-8-9-27-29-18/h1-12H,(H,27,29)(H,28,30)
InChIKeyGVKBXQCBZYQLPF-UHFFFAOYSA-N
MW437.38 g/mol
LogP6.00
Rot. Bonds3

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

8-[3-(1H-pyrazol-5-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 139479002) has the molecular formula C23H14F3N3O3 and a molecular weight of 437.38 g/mol. Its IUPAC name is 8-[3-(1H-pyrazol-5-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-[3-(1H-pyrazol-5-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID139479002
Molecular FormulaC23H14F3N3O3
Molecular Weight437.38 g/mol
Exact Mass437.10
IUPAC Name8-[3-(1H-pyrazol-5-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cccc(-c4ccn[nH]4)c3)cc21
InChIInChI=1S/C23H14F3N3O3/c24-23(25,26)32-16-5-7-21-19(12-16)28-22(30)17-11-14(4-6-20(17)31-21)13-2-1-3-15(10-13)18-8-9-27-29-18/h1-12H,(H,27,29)(H,28,30)
InChIKeyGVKBXQCBZYQLPF-UHFFFAOYSA-N
XLogP6.00
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.38
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

US11649218, Example NCGC00387298
CID 139467365
US11649218, Example NCGC00387293
CID 139468071
US11649218, Example NCGC00387295
CID 139478583
US11649218, Example NCGC00373058
CID 139479178
US11649218, Example NCGC00387294
CID 139479208
US11649218, Example NCGC00387297
CID 139479265
US11649218, Example NCGC00388626
CID 139468030
US11649218, Example NCGC00387296
CID 139479209
US11649218, Example NCGC00387403
CID 139479263
3-methyl-N-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]benzamide
CID 59004331
2-{[(3,4-Difluorophenyl)methyl]oxy}-5-(1H-pyrazol-4-yl)-N-4-pyridazinylbenzamide
CID 68108684
4-(1H-pyrazol-5-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71203629

Frequently Asked Questions

What is the IUPAC name of 8-[3-(1H-pyrazol-5-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-[3-(1H-pyrazol-5-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (CID 139479002) is 8-[3-(1H-pyrazol-5-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-[3-(1H-pyrazol-5-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-[3-(1H-pyrazol-5-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cccc(-c4ccn[nH]4)c3)cc21.
What is the InChIKey of 8-[3-(1H-pyrazol-5-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is GVKBXQCBZYQLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N3O3/c24-23(25,26)32-16-5-7-21-19(12-16)28-22(30)17-11-14(4-6-20(17)31-21)13-2-1-3-15(10-13)18-8-9-27-29-18/h1-12H,(H,27,29)(H,28,30).
What are the key properties of 8-[3-(1H-pyrazol-5-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
8-[3-(1H-pyrazol-5-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 437.38 g/mol, XLogP of 6.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(1H-pyrazol-5-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 139479002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).