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

C19H11F3N4O3 — CID 139468030

IUPAC2-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]acetonitrile
SMILESN#CCn1cc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)cn1
InChIInChI=1S/C19H11F3N4O3/c20-19(21,22)29-13-2-4-17-15(8-13)25-18(27)14-7-11(1-3-16(14)28-17)12-9-24-26(10-12)6-5-23/h1-4,7-10H,6H2,(H,25,27)
InChIKeyLVNFHKDDXJJFOV-UHFFFAOYSA-N
MW400.32 g/mol
LogP4.33
Rot. Bonds3

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

2-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]acetonitrile (PubChem CID 139468030) has the molecular formula C19H11F3N4O3 and a molecular weight of 400.32 g/mol. Its IUPAC name is 2-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]acetonitrile
PubChem CID139468030
Molecular FormulaC19H11F3N4O3
Molecular Weight400.32 g/mol
Exact Mass400.08
IUPAC Name2-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]acetonitrile
SMILESN#CCn1cc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)cn1
InChIInChI=1S/C19H11F3N4O3/c20-19(21,22)29-13-2-4-17-15(8-13)25-18(27)14-7-11(1-3-16(14)28-17)12-9-24-26(10-12)6-5-23/h1-4,7-10H,6H2,(H,25,27)
InChIKeyLVNFHKDDXJJFOV-UHFFFAOYSA-N
XLogP4.33
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 54.33
H-Bond Donors ≤ 51
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 NCGC00387298
CID 139467365
US11649218, Example NCGC00387293
CID 139468071
US11649218, Example NCGC00387295
CID 139478583
US11649218, Example NCGC00409812
CID 139478680
US11649218, Example NCGC00411874
CID 139479002
US11649218, Example NCGC00371309
CID 139479005
US11649218, Example NCGC00373058
CID 139479178
US11649218, Example NCGC00387294
CID 139479208
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
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 2-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]acetonitrile (CID 139468030) is 2-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]acetonitrile is N#CCn1cc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)cn1.
What is the InChIKey of 2-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]acetonitrile?
The InChIKey is LVNFHKDDXJJFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N4O3/c20-19(21,22)29-13-2-4-17-15(8-13)25-18(27)14-7-11(1-3-16(14)28-17)12-9-24-26(10-12)6-5-23/h1-4,7-10H,6H2,(H,25,27).
What are the key properties of 2-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]acetonitrile?
2-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]acetonitrile has a molecular weight of 400.32 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 139468030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).