2-[(5S,10bS)-9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol

C20H15BrN2O3 — CID 136698614

About 2-[(5S,10bS)-9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol

2-[(5S,10bS)-9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (PubChem CID 136698614) has the molecular formula C20H15BrN2O3 and a molecular weight of 411.26 g/mol. Its IUPAC name is 2-[(5S,10bS)-9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[(5S,10bS)-9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
• PubChem CID: 136698614
• Molecular Formula: C20H15BrN2O3
• Molecular Weight: 411.26 g/mol
• Exact Mass: 410.03
• IUPAC Name: 2-[(5S,10bS)-9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
• SMILES: Oc1ccccc1C1=NN2[C@@H](C1)c1cc(Br)ccc1O[C@H]2c1ccco1
• InChI: InChI=1S/C20H15BrN2O3/c21-12-7-8-18-14(10-12)16-11-15(13-4-1-2-5-17(13)24)22-23(16)20(26-18)19-6-3-9-25-19/h1-10,16,20,24H,11H2/t16-,20-/m0/s1
• InChIKey: WPPRXYCTQGAEQO-JXFKEZNVSA-N
• XLogP: 4.99
• TPSA: 58.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.26
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,10bS)-9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?

The IUPAC name of 2-[(5S,10bS)-9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (CID 136698614) is 2-[(5S,10bS)-9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.

What is the SMILES notation for 2-[(5S,10bS)-9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?

The canonical SMILES for 2-[(5S,10bS)-9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is Oc1ccccc1C1=NN2[C@@H](C1)c1cc(Br)ccc1O[C@H]2c1ccco1.

What is the InChIKey of 2-[(5S,10bS)-9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?

The InChIKey is WPPRXYCTQGAEQO-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H15BrN2O3/c21-12-7-8-18-14(10-12)16-11-15(13-4-1-2-5-17(13)24)22-23(16)20(26-18)19-6-3-9-25-19/h1-10,16,20,24H,11H2/t16-,20-/m0/s1.

What are the key properties of 2-[(5S,10bS)-9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?

2-[(5S,10bS)-9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol has a molecular weight of 411.26 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,10bS)-9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is sourced from PubChem (CID 136698614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).