(5R,10bS)-9-bromo-5-(furan-2-yl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C23H19BrN2O3 — CID 40925229

About (5R,10bS)-9-bromo-5-(furan-2-yl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bS)-9-bromo-5-(furan-2-yl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 40925229) has the molecular formula C23H19BrN2O3 and a molecular weight of 451.32 g/mol. Its IUPAC name is (5R,10bS)-9-bromo-5-(furan-2-yl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5R,10bS)-9-bromo-5-(furan-2-yl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 40925229
• Molecular Formula: C23H19BrN2O3
• Molecular Weight: 451.32 g/mol
• Exact Mass: 450.06
• IUPAC Name: (5R,10bS)-9-bromo-5-(furan-2-yl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: C=CCOc1ccc(C2=NN3[C@@H](c4ccco4)Oc4ccc(Br)cc4[C@@H]3C2)cc1
• InChI: InChI=1S/C23H19BrN2O3/c1-2-11-27-17-8-5-15(6-9-17)19-14-20-18-13-16(24)7-10-21(18)29-23(26(20)25-19)22-4-3-12-28-22/h2-10,12-13,20,23H,1,11,14H2/t20-,23+/m0/s1
• InChIKey: BOXWBDCIFYSOOC-NZQKXSOJSA-N
• XLogP: 5.85
• TPSA: 47.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.32
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5R,10bS)-9-bromo-5-(furan-2-yl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 40925229) is (5R,10bS)-9-bromo-5-(furan-2-yl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

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

The canonical SMILES for (5R,10bS)-9-bromo-5-(furan-2-yl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is C=CCOc1ccc(C2=NN3[C@@H](c4ccco4)Oc4ccc(Br)cc4[C@@H]3C2)cc1.

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

The InChIKey is BOXWBDCIFYSOOC-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H19BrN2O3/c1-2-11-27-17-8-5-15(6-9-17)19-14-20-18-13-16(24)7-10-21(18)29-23(26(20)25-19)22-4-3-12-28-22/h2-10,12-13,20,23H,1,11,14H2/t20-,23+/m0/s1.

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

(5R,10bS)-9-bromo-5-(furan-2-yl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 451.32 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10bS)-9-bromo-5-(furan-2-yl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 40925229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).