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

C21H19F3N4O3 — CID 139479265

IUPAC8-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCN(C)CCn1cc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)cn1
InChIInChI=1S/C21H19F3N4O3/c1-27(2)7-8-28-12-14(11-25-28)13-3-5-18-16(9-13)20(29)26-17-10-15(31-21(22,23)24)4-6-19(17)30-18/h3-6,9-12H,7-8H2,1-2H3,(H,26,29)
InChIKeyGFODQGDFKIOSQZ-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.37
Rot. Bonds5

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

8-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 139479265) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 8-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID139479265
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name8-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCN(C)CCn1cc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)cn1
InChIInChI=1S/C21H19F3N4O3/c1-27(2)7-8-28-12-14(11-25-28)13-3-5-18-16(9-13)20(29)26-17-10-15(31-21(22,23)24)4-6-19(17)30-18/h3-6,9-12H,7-8H2,1-2H3,(H,26,29)
InChIKeyGFODQGDFKIOSQZ-UHFFFAOYSA-N
XLogP4.37
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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
5-(trans-2-((4,4-difluorocyclohexyl)-amino)cyclopropyl)-2-methoxy-N-(1-methyl-1H-pyrazol-4-yl)benzamide dihydrochloride
CID 117886287
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
US11649218, Example NCGC00373058
CID 139479178
US11649218, Example NCGC00387294
CID 139479208
6-(4-methoxyphenyl)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134806823
4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134808874
6-(2-methoxyphenyl)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134810425

Frequently Asked Questions

What is the IUPAC name of 8-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (CID 139479265) is 8-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is CN(C)CCn1cc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)cn1.
What is the InChIKey of 8-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is GFODQGDFKIOSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-27(2)7-8-28-12-14(11-25-28)13-3-5-18-16(9-13)20(29)26-17-10-15(31-21(22,23)24)4-6-19(17)30-18/h3-6,9-12H,7-8H2,1-2H3,(H,26,29).
What are the key properties of 8-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
8-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 432.40 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 139479265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).