(5R,10bR)-9-bromo-5-(4-hexoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C31H35BrN2O3 — CID 98365716

About (5R,10bR)-9-bromo-5-(4-hexoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-9-bromo-5-(4-hexoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 98365716) has the molecular formula C31H35BrN2O3 and a molecular weight of 563.54 g/mol. Its IUPAC name is (5R,10bR)-9-bromo-5-(4-hexoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5R,10bR)-9-bromo-5-(4-hexoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 98365716
• Molecular Formula: C31H35BrN2O3
• Molecular Weight: 563.54 g/mol
• Exact Mass: 562.18
• IUPAC Name: (5R,10bR)-9-bromo-5-(4-hexoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: CCCCCCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(OC(C)C)cc4)=NN32)cc1
• InChI: InChI=1S/C31H35BrN2O3/c1-4-5-6-7-18-35-25-13-10-23(11-14-25)31-34-29(27-19-24(32)12-17-30(27)37-31)20-28(33-34)22-8-15-26(16-9-22)36-21(2)3/h8-17,19,21,29,31H,4-7,18,20H2,1-3H3/t29-,31-/m1/s1
• InChIKey: MJTANEDLZTVKLI-BVRKHOPBSA-N
• XLogP: 8.44
• TPSA: 43.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.54
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-9-bromo-5-(4-hexoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5R,10bR)-9-bromo-5-(4-hexoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 98365716) is (5R,10bR)-9-bromo-5-(4-hexoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5R,10bR)-9-bromo-5-(4-hexoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5R,10bR)-9-bromo-5-(4-hexoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCCCCCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(OC(C)C)cc4)=NN32)cc1.

What is the InChIKey of (5R,10bR)-9-bromo-5-(4-hexoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is MJTANEDLZTVKLI-BVRKHOPBSA-N. The full InChI is InChI=1S/C31H35BrN2O3/c1-4-5-6-7-18-35-25-13-10-23(11-14-25)31-34-29(27-19-24(32)12-17-30(27)37-31)20-28(33-34)22-8-15-26(16-9-22)36-21(2)3/h8-17,19,21,29,31H,4-7,18,20H2,1-3H3/t29-,31-/m1/s1.

What are the key properties of (5R,10bR)-9-bromo-5-(4-hexoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

(5R,10bR)-9-bromo-5-(4-hexoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 563.54 g/mol, XLogP of 8.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10bR)-9-bromo-5-(4-hexoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 98365716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).