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

C24H21FN2O4 — CID 136753572

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

2-[(5R,10bR)-5-(3-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol (PubChem CID 136753572) has the molecular formula C24H21FN2O4 and a molecular weight of 420.44 g/mol. Its IUPAC name is 2-[(5R,10bR)-5-(3-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol.

Molecular Properties

• Compound Name: 2-[(5R,10bR)-5-(3-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
• PubChem CID: 136753572
• Molecular Formula: C24H21FN2O4
• Molecular Weight: 420.44 g/mol
• Exact Mass: 420.15
• IUPAC Name: 2-[(5R,10bR)-5-(3-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
• SMILES: COc1ccc(O)c(C2=NN3[C@H](C2)c2cccc(OC)c2O[C@@H]3c2cccc(F)c2)c1
• InChI: InChI=1S/C24H21FN2O4/c1-29-16-9-10-21(28)18(12-16)19-13-20-17-7-4-8-22(30-2)23(17)31-24(27(20)26-19)14-5-3-6-15(25)11-14/h3-12,20,24,28H,13H2,1-2H3/t20-,24-/m1/s1
• InChIKey: ULYJTSKEGCUFTG-HYBUGGRVSA-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-[(5R,10bR)-5-(3-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol?

The IUPAC name of 2-[(5R,10bR)-5-(3-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol (CID 136753572) is 2-[(5R,10bR)-5-(3-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-[(5R,10bR)-5-(3-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol?

The canonical SMILES for 2-[(5R,10bR)-5-(3-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol is COc1ccc(O)c(C2=NN3[C@H](C2)c2cccc(OC)c2O[C@@H]3c2cccc(F)c2)c1.

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

The InChIKey is ULYJTSKEGCUFTG-HYBUGGRVSA-N. The full InChI is InChI=1S/C24H21FN2O4/c1-29-16-9-10-21(28)18(12-16)19-13-20-17-7-4-8-22(30-2)23(17)31-24(27(20)26-19)14-5-3-6-15(25)11-14/h3-12,20,24,28H,13H2,1-2H3/t20-,24-/m1/s1.

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

2-[(5R,10bR)-5-(3-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-[(5R,10bR)-5-(3-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol is sourced from PubChem (CID 136753572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).