(5S,10bR)-9-bromo-5-(4-fluorophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C25H20BrFN2O2 — CID 42454270

About (5S,10bR)-9-bromo-5-(4-fluorophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-9-bromo-5-(4-fluorophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 42454270) has the molecular formula C25H20BrFN2O2 and a molecular weight of 479.35 g/mol. Its IUPAC name is (5S,10bR)-9-bromo-5-(4-fluorophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5S,10bR)-9-bromo-5-(4-fluorophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 42454270
• Molecular Formula: C25H20BrFN2O2
• Molecular Weight: 479.35 g/mol
• Exact Mass: 478.07
• IUPAC Name: (5S,10bR)-9-bromo-5-(4-fluorophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: C=CCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(F)cc2)cc1
• InChI: InChI=1S/C25H20BrFN2O2/c1-2-13-30-20-10-5-16(6-11-20)22-15-23-21-14-18(26)7-12-24(21)31-25(29(23)28-22)17-3-8-19(27)9-4-17/h2-12,14,23,25H,1,13,15H2/t23-,25+/m1/s1
• InChIKey: GXQVCJBTVJLSEY-NOZRDPDXSA-N
• XLogP: 6.40
• TPSA: 34.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.35
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-9-bromo-5-(4-fluorophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5S,10bR)-9-bromo-5-(4-fluorophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 42454270) is (5S,10bR)-9-bromo-5-(4-fluorophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5S,10bR)-9-bromo-5-(4-fluorophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5S,10bR)-9-bromo-5-(4-fluorophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is C=CCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(F)cc2)cc1.

What is the InChIKey of (5S,10bR)-9-bromo-5-(4-fluorophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is GXQVCJBTVJLSEY-NOZRDPDXSA-N. The full InChI is InChI=1S/C25H20BrFN2O2/c1-2-13-30-20-10-5-16(6-11-20)22-15-23-21-14-18(26)7-12-24(21)31-25(29(23)28-22)17-3-8-19(27)9-4-17/h2-12,14,23,25H,1,13,15H2/t23-,25+/m1/s1.

What are the key properties of (5S,10bR)-9-bromo-5-(4-fluorophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

(5S,10bR)-9-bromo-5-(4-fluorophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 479.35 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,10bR)-9-bromo-5-(4-fluorophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 42454270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).