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

C23H21F3N4O4 — CID 139479209

IUPAC8-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cnn(CCN4CCOCC4)c3)cc21
InChIInChI=1S/C23H21F3N4O4/c24-23(25,26)34-17-2-4-21-19(12-17)28-22(31)18-11-15(1-3-20(18)33-21)16-13-27-30(14-16)6-5-29-7-9-32-10-8-29/h1-4,11-14H,5-10H2,(H,28,31)
InChIKeyRDOIRIZTEXURSK-UHFFFAOYSA-N
MW474.44 g/mol
LogP4.14
Rot. Bonds5

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

8-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 139479209) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is 8-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID139479209
Molecular FormulaC23H21F3N4O4
Molecular Weight474.44 g/mol
Exact Mass474.15
IUPAC Name8-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cnn(CCN4CCOCC4)c3)cc21
InChIInChI=1S/C23H21F3N4O4/c24-23(25,26)34-17-2-4-21-19(12-17)28-22(31)18-11-15(1-3-20(18)33-21)16-13-27-30(14-16)6-5-29-7-9-32-10-8-29/h1-4,11-14H,5-10H2,(H,28,31)
InChIKeyRDOIRIZTEXURSK-UHFFFAOYSA-N
XLogP4.14
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-3-trifluoromethyl-benzamide
CID 46833075
N-{4-[2-(4-Acetylpiperazin-1-yl)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-(trifluoromethyl)benzamide
CID 46833371
2-{[(4-Fluorophenyl)methyl]oxy}-5-(1-methyl-1H-pyrazol-4-yl)-N-3-pyridinylbenzamide
CID 67107333
5-(1-Methylpyrazol-4-yl)-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
CID 132041675
4-[2-carbamoyl-4-(1-methylpyrazol-4-yl)phenoxy]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 145970062
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 NCGC00507969
CID 139467313
US11649218, Example NCGC00387298
CID 139467365
US11649218, Example NCGC00387293
CID 139468071
US11649218, Example NCGC00387295
CID 139478583
US11649218, Example NCGC00411874
CID 139479002
US11649218, Example NCGC00371309
CID 139479005

Frequently Asked Questions

What is the IUPAC name of 8-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (CID 139479209) is 8-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cnn(CCN4CCOCC4)c3)cc21.
What is the InChIKey of 8-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is RDOIRIZTEXURSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4/c24-23(25,26)34-17-2-4-21-19(12-17)28-22(31)18-11-15(1-3-20(18)33-21)16-13-27-30(14-16)6-5-29-7-9-32-10-8-29/h1-4,11-14H,5-10H2,(H,28,31).
What are the key properties of 8-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
8-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 474.44 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 139479209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).