4-[(5R,10bR)-9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-N,N-dimethylaniline

C24H22BrN3O — CID 92836259

About 4-[(5R,10bR)-9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-N,N-dimethylaniline

4-[(5R,10bR)-9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-N,N-dimethylaniline (PubChem CID 92836259) has the molecular formula C24H22BrN3O and a molecular weight of 448.36 g/mol. Its IUPAC name is 4-[(5R,10bR)-9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[(5R,10bR)-9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-N,N-dimethylaniline
• PubChem CID: 92836259
• Molecular Formula: C24H22BrN3O
• Molecular Weight: 448.36 g/mol
• Exact Mass: 447.09
• IUPAC Name: 4-[(5R,10bR)-9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-N,N-dimethylaniline
• SMILES: CN(C)c1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)cc1
• InChI: InChI=1S/C24H22BrN3O/c1-27(2)19-11-8-17(9-12-19)24-28-22(20-14-18(25)10-13-23(20)29-24)15-21(26-28)16-6-4-3-5-7-16/h3-14,22,24H,15H2,1-2H3/t22-,24-/m1/s1
• InChIKey: KBTPBDVRURBDLC-ISKFKSNPSA-N
• XLogP: 5.76
• TPSA: 28.07 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.36
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5R,10bR)-9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-N,N-dimethylaniline?

The IUPAC name of 4-[(5R,10bR)-9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-N,N-dimethylaniline (CID 92836259) is 4-[(5R,10bR)-9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[(5R,10bR)-9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-N,N-dimethylaniline?

The canonical SMILES for 4-[(5R,10bR)-9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-N,N-dimethylaniline is CN(C)c1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)cc1.

What is the InChIKey of 4-[(5R,10bR)-9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-N,N-dimethylaniline?

The InChIKey is KBTPBDVRURBDLC-ISKFKSNPSA-N. The full InChI is InChI=1S/C24H22BrN3O/c1-27(2)19-11-8-17(9-12-19)24-28-22(20-14-18(25)10-13-23(20)29-24)15-21(26-28)16-6-4-3-5-7-16/h3-14,22,24H,15H2,1-2H3/t22-,24-/m1/s1.

What are the key properties of 4-[(5R,10bR)-9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-N,N-dimethylaniline?

4-[(5R,10bR)-9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-N,N-dimethylaniline has a molecular weight of 448.36 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5R,10bR)-9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-N,N-dimethylaniline is sourced from PubChem (CID 92836259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).