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

C27H19BrN2O4 — CID 42335684

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

[4-[(5R,10bR)-9-bromo-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate (PubChem CID 42335684) has the molecular formula C27H19BrN2O4 and a molecular weight of 515.36 g/mol. Its IUPAC name is [4-[(5R,10bR)-9-bromo-2-(furan-2-yl)-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)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate
• PubChem CID: 42335684
• Molecular Formula: C27H19BrN2O4
• Molecular Weight: 515.36 g/mol
• Exact Mass: 514.05
• IUPAC Name: [4-[(5R,10bR)-9-bromo-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate
• SMILES: O=C(Oc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccco4)=NN32)cc1)c1ccccc1
• InChI: InChI=1S/C27H19BrN2O4/c28-19-10-13-24-21(15-19)23-16-22(25-7-4-14-32-25)29-30(23)26(34-24)17-8-11-20(12-9-17)33-27(31)18-5-2-1-3-6-18/h1-15,23,26H,16H2/t23-,26-/m1/s1
• InChIKey: PVCITFNHTFNCAH-ZEQKJWHPSA-N
• XLogP: 6.50
• TPSA: 64.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.36
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-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)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate (CID 42335684) is [4-[(5R,10bR)-9-bromo-2-(furan-2-yl)-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)-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)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate is O=C(Oc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccco4)=NN32)cc1)c1ccccc1.

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

The InChIKey is PVCITFNHTFNCAH-ZEQKJWHPSA-N. The full InChI is InChI=1S/C27H19BrN2O4/c28-19-10-13-24-21(15-19)23-16-22(25-7-4-14-32-25)29-30(23)26(34-24)17-8-11-20(12-9-17)33-27(31)18-5-2-1-3-6-18/h1-15,23,26H,16H2/t23-,26-/m1/s1.

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

[4-[(5R,10bR)-9-bromo-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate has a molecular weight of 515.36 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5R,10bR)-9-bromo-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate is sourced from PubChem (CID 42335684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).