8-pyrazolo[1,5-a]pyrimidin-6-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one

C20H11F3N4O3 — CID 139478680

IUPAC8-pyrazolo[1,5-a]pyrimidin-6-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cnc4ccnn4c3)cc21
InChIInChI=1S/C20H11F3N4O3/c21-20(22,23)30-13-2-4-17-15(8-13)26-19(28)14-7-11(1-3-16(14)29-17)12-9-24-18-5-6-25-27(18)10-12/h1-10H,(H,26,28)
InChIKeyAZLPWMNKWZQGER-UHFFFAOYSA-N
MW412.33 g/mol
LogP4.65
Rot. Bonds2

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

8-pyrazolo[1,5-a]pyrimidin-6-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 139478680) has the molecular formula C20H11F3N4O3 and a molecular weight of 412.33 g/mol. Its IUPAC name is 8-pyrazolo[1,5-a]pyrimidin-6-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-pyrazolo[1,5-a]pyrimidin-6-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID139478680
Molecular FormulaC20H11F3N4O3
Molecular Weight412.33 g/mol
Exact Mass412.08
IUPAC Name8-pyrazolo[1,5-a]pyrimidin-6-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cnc4ccnn4c3)cc21
InChIInChI=1S/C20H11F3N4O3/c21-20(22,23)30-13-2-4-17-15(8-13)26-19(28)14-7-11(1-3-16(14)29-17)12-9-24-18-5-6-25-27(18)10-12/h1-10H,(H,26,28)
InChIKeyAZLPWMNKWZQGER-UHFFFAOYSA-N
XLogP4.65
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
CID 162423124
N-[3-(imidazo[1,2-b]pyridazin-6-yloxy)phenyl]-3-(trifluoromethyl)benzamide
CID 57505528
N-(3-methoxyphenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71624904
4-methyl-N-(3-propan-2-yloxyphenyl)-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71625035
N-(1-phenylethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
CID 168286625
7-(difluoromethyl)-N-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4189580
N-{3-[(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide
CID 57386062
US11649218, Example NCGC00481504
CID 139467536
US11649218, Example NCGC00508838
CID 139478595
US11649218, Example NCGC00508975
CID 139478599
US11649218, Example NCGC00507975
CID 139478649
6-(4-methoxyphenyl)-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 134799140

Frequently Asked Questions

What is the IUPAC name of 8-pyrazolo[1,5-a]pyrimidin-6-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-pyrazolo[1,5-a]pyrimidin-6-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (CID 139478680) is 8-pyrazolo[1,5-a]pyrimidin-6-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-pyrazolo[1,5-a]pyrimidin-6-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-pyrazolo[1,5-a]pyrimidin-6-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cnc4ccnn4c3)cc21.
What is the InChIKey of 8-pyrazolo[1,5-a]pyrimidin-6-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is AZLPWMNKWZQGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N4O3/c21-20(22,23)30-13-2-4-17-15(8-13)26-19(28)14-7-11(1-3-16(14)29-17)12-9-24-18-5-6-25-27(18)10-12/h1-10H,(H,26,28).
What are the key properties of 8-pyrazolo[1,5-a]pyrimidin-6-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
8-pyrazolo[1,5-a]pyrimidin-6-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 412.33 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyrazolo[1,5-a]pyrimidin-6-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 139478680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).