[4-[(5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate

C31H24Br2N2O4 — CID 124769347

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

[4-[(5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate (PubChem CID 124769347) has the molecular formula C31H24Br2N2O4 and a molecular weight of 648.35 g/mol. Its IUPAC name is [4-[(5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [4-[(5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate
• PubChem CID: 124769347
• Molecular Formula: C31H24Br2N2O4
• Molecular Weight: 648.35 g/mol
• Exact Mass: 646.01
• IUPAC Name: [4-[(5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate
• SMILES: CCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1
• InChI: InChI=1S/C31H24Br2N2O4/c1-2-37-24-12-5-19(6-13-24)27-18-28-26-17-23(33)11-16-29(26)39-30(35(28)34-27)20-7-14-25(15-8-20)38-31(36)21-3-9-22(32)10-4-21/h3-17,28,30H,2,18H2,1H3/t28-,30+/m1/s1
• InChIKey: RUSKHKWVJXIOJY-DGPALRBDSA-N
• XLogP: 8.07
• TPSA: 60.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.35
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[(5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate (CID 124769347) is [4-[(5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate.

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

The canonical SMILES for [4-[(5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate is CCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1.

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

The InChIKey is RUSKHKWVJXIOJY-DGPALRBDSA-N. The full InChI is InChI=1S/C31H24Br2N2O4/c1-2-37-24-12-5-19(6-13-24)27-18-28-26-17-23(33)11-16-29(26)39-30(35(28)34-27)20-7-14-25(15-8-20)38-31(36)21-3-9-22(32)10-4-21/h3-17,28,30H,2,18H2,1H3/t28-,30+/m1/s1.

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

[4-[(5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate has a molecular weight of 648.35 g/mol, XLogP of 8.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 124769347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).