4-[(5S,10bS)-9-chloro-2-(2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol

C23H19ClN2O4 — CID 136877943

About 4-[(5S,10bS)-9-chloro-2-(2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol

4-[(5S,10bS)-9-chloro-2-(2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol (PubChem CID 136877943) has the molecular formula C23H19ClN2O4 and a molecular weight of 422.87 g/mol. Its IUPAC name is 4-[(5S,10bS)-9-chloro-2-(2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol.

Molecular Properties

• Compound Name: 4-[(5S,10bS)-9-chloro-2-(2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol
• PubChem CID: 136877943
• Molecular Formula: C23H19ClN2O4
• Molecular Weight: 422.87 g/mol
• Exact Mass: 422.10
• IUPAC Name: 4-[(5S,10bS)-9-chloro-2-(2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol
• SMILES: COc1cc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccccc4O)=NN32)ccc1O
• InChI: InChI=1S/C23H19ClN2O4/c1-29-22-10-13(6-8-20(22)28)23-26-18(16-11-14(24)7-9-21(16)30-23)12-17(25-26)15-4-2-3-5-19(15)27/h2-11,18,23,27-28H,12H2,1H3/t18-,23-/m0/s1
• InChIKey: SKXNYHUOXSATSX-MBSDFSHPSA-N
• XLogP: 5.00
• TPSA: 74.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.87
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
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 4-[(5S,10bS)-9-chloro-2-(2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol?

The IUPAC name of 4-[(5S,10bS)-9-chloro-2-(2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol (CID 136877943) is 4-[(5S,10bS)-9-chloro-2-(2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol.

What is the SMILES notation for 4-[(5S,10bS)-9-chloro-2-(2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol?

The canonical SMILES for 4-[(5S,10bS)-9-chloro-2-(2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol is COc1cc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccccc4O)=NN32)ccc1O.

What is the InChIKey of 4-[(5S,10bS)-9-chloro-2-(2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol?

The InChIKey is SKXNYHUOXSATSX-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H19ClN2O4/c1-29-22-10-13(6-8-20(22)28)23-26-18(16-11-14(24)7-9-21(16)30-23)12-17(25-26)15-4-2-3-5-19(15)27/h2-11,18,23,27-28H,12H2,1H3/t18-,23-/m0/s1.

What are the key properties of 4-[(5S,10bS)-9-chloro-2-(2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol?

4-[(5S,10bS)-9-chloro-2-(2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol has a molecular weight of 422.87 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5S,10bS)-9-chloro-2-(2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol is sourced from PubChem (CID 136877943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).