2-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol

C25H24N2O4 — CID 136877985

About 2-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol

2-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol (PubChem CID 136877985) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol.

Molecular Properties

• Compound Name: 2-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
• PubChem CID: 136877985
• Molecular Formula: C25H24N2O4
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.17
• IUPAC Name: 2-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
• SMILES: COc1cccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4cc(C)ccc4O)=NN32)c1OC
• InChI: InChI=1S/C25H24N2O4/c1-15-11-12-21(28)18(13-15)19-14-20-16-7-4-5-9-22(16)31-25(27(20)26-19)17-8-6-10-23(29-2)24(17)30-3/h4-13,20,25,28H,14H2,1-3H3/t20-,25-/m0/s1
• InChIKey: ZAPQDPPEDXCIBR-CPJSRVTESA-N
• XLogP: 4.96
• TPSA: 63.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	4.96
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-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol?

The IUPAC name of 2-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol (CID 136877985) is 2-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol.

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

The canonical SMILES for 2-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol is COc1cccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4cc(C)ccc4O)=NN32)c1OC.

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

The InChIKey is ZAPQDPPEDXCIBR-CPJSRVTESA-N. The full InChI is InChI=1S/C25H24N2O4/c1-15-11-12-21(28)18(13-15)19-14-20-16-7-4-5-9-22(16)31-25(27(20)26-19)17-8-6-10-23(29-2)24(17)30-3/h4-13,20,25,28H,14H2,1-3H3/t20-,25-/m0/s1.

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

2-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol has a molecular weight of 416.48 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol is sourced from PubChem (CID 136877985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).