9-bromo-5-(3,4-difluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C21H15BrF2N2O2 — CID 4307635

About 9-bromo-5-(3,4-difluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

9-bromo-5-(3,4-difluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 4307635) has the molecular formula C21H15BrF2N2O2 and a molecular weight of 445.26 g/mol. Its IUPAC name is 9-bromo-5-(3,4-difluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: 9-bromo-5-(3,4-difluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 4307635
• Molecular Formula: C21H15BrF2N2O2
• Molecular Weight: 445.26 g/mol
• Exact Mass: 444.03
• IUPAC Name: 9-bromo-5-(3,4-difluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: Cc1ccc(C2=NN3C(C2)c2cc(Br)ccc2OC3c2ccc(F)c(F)c2)o1
• InChI: InChI=1S/C21H15BrF2N2O2/c1-11-2-6-20(27-11)17-10-18-14-9-13(22)4-7-19(14)28-21(26(18)25-17)12-3-5-15(23)16(24)8-12/h2-9,18,21H,10H2,1H3
• InChIKey: BYLQPDGGNYPKOA-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 37.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.26
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-bromo-5-(3,4-difluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of 9-bromo-5-(3,4-difluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 4307635) is 9-bromo-5-(3,4-difluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for 9-bromo-5-(3,4-difluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for 9-bromo-5-(3,4-difluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Cc1ccc(C2=NN3C(C2)c2cc(Br)ccc2OC3c2ccc(F)c(F)c2)o1.

What is the InChIKey of 9-bromo-5-(3,4-difluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is BYLQPDGGNYPKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF2N2O2/c1-11-2-6-20(27-11)17-10-18-14-9-13(22)4-7-19(14)28-21(26(18)25-17)12-3-5-15(23)16(24)8-12/h2-9,18,21H,10H2,1H3.

What are the key properties of 9-bromo-5-(3,4-difluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

9-bromo-5-(3,4-difluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 445.26 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-5-(3,4-difluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 4307635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).