2-[(5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol

C24H20BrClN2O4 — CID 92837249

About 2-[(5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol

2-[(5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol (PubChem CID 92837249) has the molecular formula C24H20BrClN2O4 and a molecular weight of 515.79 g/mol. Its IUPAC name is 2-[(5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol.

Molecular Properties

• Compound Name: 2-[(5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol
• PubChem CID: 92837249
• Molecular Formula: C24H20BrClN2O4
• Molecular Weight: 515.79 g/mol
• Exact Mass: 514.03
• IUPAC Name: 2-[(5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol
• SMILES: COc1ccc(C2=NN3[C@@H](c4cc(Br)ccc4O)Oc4ccc(Cl)cc4[C@@H]3C2)cc1OC
• InChI: InChI=1S/C24H20BrClN2O4/c1-30-22-7-3-13(9-23(22)31-2)18-12-19-16-11-15(26)5-8-21(16)32-24(28(19)27-18)17-10-14(25)4-6-20(17)29/h3-11,19,24,29H,12H2,1-2H3/t19-,24+/m0/s1
• InChIKey: WWHNLQSYMLAGRU-YADARESESA-N
• XLogP: 6.07
• TPSA: 63.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.79
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol?

The IUPAC name of 2-[(5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol (CID 92837249) is 2-[(5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol.

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

The canonical SMILES for 2-[(5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol is COc1ccc(C2=NN3[C@@H](c4cc(Br)ccc4O)Oc4ccc(Cl)cc4[C@@H]3C2)cc1OC.

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

The InChIKey is WWHNLQSYMLAGRU-YADARESESA-N. The full InChI is InChI=1S/C24H20BrClN2O4/c1-30-22-7-3-13(9-23(22)31-2)18-12-19-16-11-15(26)5-8-21(16)32-24(28(19)27-18)17-10-14(25)4-6-20(17)29/h3-11,19,24,29H,12H2,1-2H3/t19-,24+/m0/s1.

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

2-[(5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol has a molecular weight of 515.79 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol is sourced from PubChem (CID 92837249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).