9-bromo-5-(3-fluorophenyl)-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine

C21H16BrFN2O3 — CID 4088499

About 9-bromo-5-(3-fluorophenyl)-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine

9-bromo-5-(3-fluorophenyl)-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 4088499) has the molecular formula C21H16BrFN2O3 and a molecular weight of 443.27 g/mol. Its IUPAC name is 9-bromo-5-(3-fluorophenyl)-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: 9-bromo-5-(3-fluorophenyl)-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 4088499
• Molecular Formula: C21H16BrFN2O3
• Molecular Weight: 443.27 g/mol
• Exact Mass: 442.03
• IUPAC Name: 9-bromo-5-(3-fluorophenyl)-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: COc1cc(Br)cc2c1OC(c1cccc(F)c1)N1NC(c3ccco3)=CC21
• InChI: InChI=1S/C21H16BrFN2O3/c1-26-19-10-13(22)9-15-17-11-16(18-6-3-7-27-18)24-25(17)21(28-20(15)19)12-4-2-5-14(23)8-12/h2-11,17,21,24H,1H3
• InChIKey: DRBTWNSHDVTNHT-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 46.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.27
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-bromo-5-(3-fluorophenyl)-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of 9-bromo-5-(3-fluorophenyl)-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (CID 4088499) is 9-bromo-5-(3-fluorophenyl)-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for 9-bromo-5-(3-fluorophenyl)-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for 9-bromo-5-(3-fluorophenyl)-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine is COc1cc(Br)cc2c1OC(c1cccc(F)c1)N1NC(c3ccco3)=CC21.

What is the InChIKey of 9-bromo-5-(3-fluorophenyl)-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is DRBTWNSHDVTNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN2O3/c1-26-19-10-13(22)9-15-17-11-16(18-6-3-7-27-18)24-25(17)21(28-20(15)19)12-4-2-5-14(23)8-12/h2-11,17,21,24H,1H3.

What are the key properties of 9-bromo-5-(3-fluorophenyl)-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?

9-bromo-5-(3-fluorophenyl)-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 443.27 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-5-(3-fluorophenyl)-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 4088499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).