(5R,10bR)-7,9-dibromo-5-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C27H25Br2ClN2O3 — CID 98393182

About (5R,10bR)-7,9-dibromo-5-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-7,9-dibromo-5-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 98393182) has the molecular formula C27H25Br2ClN2O3 and a molecular weight of 620.77 g/mol. Its IUPAC name is (5R,10bR)-7,9-dibromo-5-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5R,10bR)-7,9-dibromo-5-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 98393182
• Molecular Formula: C27H25Br2ClN2O3
• Molecular Weight: 620.77 g/mol
• Exact Mass: 617.99
• IUPAC Name: (5R,10bR)-7,9-dibromo-5-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: CCCCOc1ccc([C@H]2Oc3c(Br)cc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC
• InChI: InChI=1S/C27H25Br2ClN2O3/c1-3-4-11-34-24-10-7-17(12-25(24)33-2)27-32-23(20-13-18(28)14-21(29)26(20)35-27)15-22(31-32)16-5-8-19(30)9-6-16/h5-10,12-14,23,27H,3-4,11,15H2,1-2H3/t23-,27-/m1/s1
• InChIKey: VSSWECKQJOEALF-YIXXDRMTSA-N
• XLogP: 8.29
• TPSA: 43.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.77
LogP ≤ 5	8.29
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)-7,9-dibromo-5-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5R,10bR)-7,9-dibromo-5-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 98393182) is (5R,10bR)-7,9-dibromo-5-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5R,10bR)-7,9-dibromo-5-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5R,10bR)-7,9-dibromo-5-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCCCOc1ccc([C@H]2Oc3c(Br)cc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC.

What is the InChIKey of (5R,10bR)-7,9-dibromo-5-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is VSSWECKQJOEALF-YIXXDRMTSA-N. The full InChI is InChI=1S/C27H25Br2ClN2O3/c1-3-4-11-34-24-10-7-17(12-25(24)33-2)27-32-23(20-13-18(28)14-21(29)26(20)35-27)15-22(31-32)16-5-8-19(30)9-6-16/h5-10,12-14,23,27H,3-4,11,15H2,1-2H3/t23-,27-/m1/s1.

What are the key properties of (5R,10bR)-7,9-dibromo-5-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

(5R,10bR)-7,9-dibromo-5-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 620.77 g/mol, XLogP of 8.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10bR)-7,9-dibromo-5-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 98393182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).