2-[5-(2-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol

C24H21FN2O4 — CID 135686199

About 2-[5-(2-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol

2-[5-(2-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol (PubChem CID 135686199) has the molecular formula C24H21FN2O4 and a molecular weight of 420.44 g/mol. Its IUPAC name is 2-[5-(2-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol.

Molecular Properties

• Compound Name: 2-[5-(2-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
• PubChem CID: 135686199
• Molecular Formula: C24H21FN2O4
• Molecular Weight: 420.44 g/mol
• Exact Mass: 420.15
• IUPAC Name: 2-[5-(2-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
• SMILES: COc1ccc(O)c(C2=NN3C(C2)c2cccc(OC)c2OC3c2ccccc2F)c1
• InChI: InChI=1S/C24H21FN2O4/c1-29-14-10-11-21(28)17(12-14)19-13-20-16-7-5-9-22(30-2)23(16)31-24(27(20)26-19)15-6-3-4-8-18(15)25/h3-12,20,24,28H,13H2,1-2H3
• InChIKey: ZBHCDUADOZJNFZ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 63.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.44
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol?

The IUPAC name of 2-[5-(2-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol (CID 135686199) is 2-[5-(2-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol.

What is the SMILES notation for 2-[5-(2-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol?

The canonical SMILES for 2-[5-(2-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol is COc1ccc(O)c(C2=NN3C(C2)c2cccc(OC)c2OC3c2ccccc2F)c1.

What is the InChIKey of 2-[5-(2-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol?

The InChIKey is ZBHCDUADOZJNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O4/c1-29-14-10-11-21(28)17(12-14)19-13-20-16-7-5-9-22(30-2)23(16)31-24(27(20)26-19)15-6-3-4-8-18(15)25/h3-12,20,24,28H,13H2,1-2H3.

What are the key properties of 2-[5-(2-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol?

2-[5-(2-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol has a molecular weight of 420.44 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol is sourced from PubChem (CID 135686199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).