3-bromo-5-(2,6-difluorophenyl)-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine

C21H17BrF2N4O — CID 163404772

IUPAC3-bromo-5-(2,6-difluorophenyl)-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1cccc(F)c1C1=Nc2c(Br)nn(C3CCCCO3)c2-c2ccccc2N1
InChIInChI=1S/C21H17BrF2N4O/c22-20-18-19(28(27-20)16-10-3-4-11-29-16)12-6-1-2-9-15(12)25-21(26-18)17-13(23)7-5-8-14(17)24/h1-2,5-9,16H,3-4,10-11H2,(H,25,26)
InChIKeyIOKPIIJZPZZCSN-UHFFFAOYSA-N
MW459.29 g/mol
LogP5.79
Rot. Bonds2

About 3-bromo-5-(2,6-difluorophenyl)-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine

3-bromo-5-(2,6-difluorophenyl)-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine (PubChem CID 163404772) has the molecular formula C21H17BrF2N4O and a molecular weight of 459.29 g/mol. Its IUPAC name is 3-bromo-5-(2,6-difluorophenyl)-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine.

Molecular Properties

Compound Name3-bromo-5-(2,6-difluorophenyl)-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine
PubChem CID163404772
Molecular FormulaC21H17BrF2N4O
Molecular Weight459.29 g/mol
Exact Mass458.06
IUPAC Name3-bromo-5-(2,6-difluorophenyl)-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1cccc(F)c1C1=Nc2c(Br)nn(C3CCCCO3)c2-c2ccccc2N1
InChIInChI=1S/C21H17BrF2N4O/c22-20-18-19(28(27-20)16-10-3-4-11-29-16)12-6-1-2-9-15(12)25-21(26-18)17-13(23)7-5-8-14(17)24/h1-2,5-9,16H,3-4,10-11H2,(H,25,26)
InChIKeyIOKPIIJZPZZCSN-UHFFFAOYSA-N
XLogP5.79
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.29
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,6-difluorophenyl)-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine?
The IUPAC name of 3-bromo-5-(2,6-difluorophenyl)-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine (CID 163404772) is 3-bromo-5-(2,6-difluorophenyl)-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine.
What is the SMILES notation for 3-bromo-5-(2,6-difluorophenyl)-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine?
The canonical SMILES for 3-bromo-5-(2,6-difluorophenyl)-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine is Fc1cccc(F)c1C1=Nc2c(Br)nn(C3CCCCO3)c2-c2ccccc2N1.
What is the InChIKey of 3-bromo-5-(2,6-difluorophenyl)-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine?
The InChIKey is IOKPIIJZPZZCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF2N4O/c22-20-18-19(28(27-20)16-10-3-4-11-29-16)12-6-1-2-9-15(12)25-21(26-18)17-13(23)7-5-8-14(17)24/h1-2,5-9,16H,3-4,10-11H2,(H,25,26).
What are the key properties of 3-bromo-5-(2,6-difluorophenyl)-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine?
3-bromo-5-(2,6-difluorophenyl)-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine has a molecular weight of 459.29 g/mol, XLogP of 5.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,6-difluorophenyl)-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine is sourced from PubChem (CID 163404772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).