2-[(5R,10bS)-5-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol

C22H20N2O4 — CID 135901381

About 2-[(5R,10bS)-5-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol

2-[(5R,10bS)-5-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol (PubChem CID 135901381) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-[(5R,10bS)-5-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol.

Molecular Properties

• Compound Name: 2-[(5R,10bS)-5-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
• PubChem CID: 135901381
• Molecular Formula: C22H20N2O4
• Molecular Weight: 376.41 g/mol
• Exact Mass: 376.14
• IUPAC Name: 2-[(5R,10bS)-5-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
• SMILES: COc1cccc2c1O[C@H](c1ccco1)N1N=C(c3cc(C)ccc3O)C[C@@H]21
• InChI: InChI=1S/C22H20N2O4/c1-13-8-9-18(25)15(11-13)16-12-17-14-5-3-6-19(26-2)21(14)28-22(24(17)23-16)20-7-4-10-27-20/h3-11,17,22,25H,12H2,1-2H3/t17-,22+/m0/s1
• InChIKey: GZAQNVKHLVZTIJ-HTAPYJJXSA-N
• XLogP: 4.54
• TPSA: 67.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.41
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(5R,10bS)-5-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol (CID 135901381) is 2-[(5R,10bS)-5-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol.

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

The canonical SMILES for 2-[(5R,10bS)-5-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol is COc1cccc2c1O[C@H](c1ccco1)N1N=C(c3cc(C)ccc3O)C[C@@H]21.

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

The InChIKey is GZAQNVKHLVZTIJ-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-13-8-9-18(25)15(11-13)16-12-17-14-5-3-6-19(26-2)21(14)28-22(24(17)23-16)20-7-4-10-27-20/h3-11,17,22,25H,12H2,1-2H3/t17-,22+/m0/s1.

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

2-[(5R,10bS)-5-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol has a molecular weight of 376.41 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,10bS)-5-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol is sourced from PubChem (CID 135901381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).