[4-[(5R,10bR)-9-bromo-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate

C28H21BrN2O5 — CID 98158312

About [4-[(5R,10bR)-9-bromo-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate

[4-[(5R,10bR)-9-bromo-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate (PubChem CID 98158312) has the molecular formula C28H21BrN2O5 and a molecular weight of 545.39 g/mol. Its IUPAC name is [4-[(5R,10bR)-9-bromo-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate.

Molecular Properties

• Compound Name: [4-[(5R,10bR)-9-bromo-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate
• PubChem CID: 98158312
• Molecular Formula: C28H21BrN2O5
• Molecular Weight: 545.39 g/mol
• Exact Mass: 544.06
• IUPAC Name: [4-[(5R,10bR)-9-bromo-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate
• SMILES: COc1cc(Br)cc2c1O[C@H](c1ccc(OC(=O)c3ccccc3)cc1)N1N=C(c3ccco3)C[C@H]21
• InChI: InChI=1S/C28H21BrN2O5/c1-33-25-15-19(29)14-21-23-16-22(24-8-5-13-34-24)30-31(23)27(36-26(21)25)17-9-11-20(12-10-17)35-28(32)18-6-3-2-4-7-18/h2-15,23,27H,16H2,1H3/t23-,27-/m1/s1
• InChIKey: BNQMIBOLWKBYAW-YIXXDRMTSA-N
• XLogP: 6.51
• TPSA: 73.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.39
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(5R,10bR)-9-bromo-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate?

The IUPAC name of [4-[(5R,10bR)-9-bromo-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate (CID 98158312) is [4-[(5R,10bR)-9-bromo-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate.

What is the SMILES notation for [4-[(5R,10bR)-9-bromo-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate?

The canonical SMILES for [4-[(5R,10bR)-9-bromo-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate is COc1cc(Br)cc2c1O[C@H](c1ccc(OC(=O)c3ccccc3)cc1)N1N=C(c3ccco3)C[C@H]21.

What is the InChIKey of [4-[(5R,10bR)-9-bromo-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate?

The InChIKey is BNQMIBOLWKBYAW-YIXXDRMTSA-N. The full InChI is InChI=1S/C28H21BrN2O5/c1-33-25-15-19(29)14-21-23-16-22(24-8-5-13-34-24)30-31(23)27(36-26(21)25)17-9-11-20(12-10-17)35-28(32)18-6-3-2-4-7-18/h2-15,23,27H,16H2,1H3/t23-,27-/m1/s1.

What are the key properties of [4-[(5R,10bR)-9-bromo-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate?

[4-[(5R,10bR)-9-bromo-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate has a molecular weight of 545.39 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5R,10bR)-9-bromo-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate is sourced from PubChem (CID 98158312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).