[4-[(5S,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate

C30H23BrN2O3 — CID 124769003

About [4-[(5S,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate

[4-[(5S,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate (PubChem CID 124769003) has the molecular formula C30H23BrN2O3 and a molecular weight of 539.43 g/mol. Its IUPAC name is [4-[(5S,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [4-[(5S,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate
• PubChem CID: 124769003
• Molecular Formula: C30H23BrN2O3
• Molecular Weight: 539.43 g/mol
• Exact Mass: 538.09
• IUPAC Name: [4-[(5S,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate
• SMILES: Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1
• InChI: InChI=1S/C30H23BrN2O3/c1-19-6-8-20(9-7-19)26-18-27-25-4-2-3-5-28(25)36-29(33(27)32-26)21-12-16-24(17-13-21)35-30(34)22-10-14-23(31)15-11-22/h2-17,27,29H,18H2,1H3/t27-,29-/m0/s1
• InChIKey: AOMPQFLLAOUTIB-YTMVLYRLSA-N
• XLogP: 7.22
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.43
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[(5S,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate (CID 124769003) is [4-[(5S,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate.

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

The canonical SMILES for [4-[(5S,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate is Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1.

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

The InChIKey is AOMPQFLLAOUTIB-YTMVLYRLSA-N. The full InChI is InChI=1S/C30H23BrN2O3/c1-19-6-8-20(9-7-19)26-18-27-25-4-2-3-5-28(25)36-29(33(27)32-26)21-12-16-24(17-13-21)35-30(34)22-10-14-23(31)15-11-22/h2-17,27,29H,18H2,1H3/t27-,29-/m0/s1.

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

[4-[(5S,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate has a molecular weight of 539.43 g/mol, XLogP of 7.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5S,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 124769003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).