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

C29H20BrClN2O3 — CID 98424099

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

[4-[(5R,10bS)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate (PubChem CID 98424099) has the molecular formula C29H20BrClN2O3 and a molecular weight of 559.85 g/mol. Its IUPAC name is [4-[(5R,10bS)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [4-[(5R,10bS)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate
• PubChem CID: 98424099
• Molecular Formula: C29H20BrClN2O3
• Molecular Weight: 559.85 g/mol
• Exact Mass: 558.03
• IUPAC Name: [4-[(5R,10bS)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate
• SMILES: O=C(Oc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN23)cc1)c1ccc(Br)cc1
• InChI: InChI=1S/C29H20BrClN2O3/c30-21-11-5-20(6-12-21)29(34)35-23-15-9-19(10-16-23)28-33-26(24-3-1-2-4-27(24)36-28)17-25(32-33)18-7-13-22(31)14-8-18/h1-16,26,28H,17H2/t26-,28+/m0/s1
• InChIKey: CVHOVUOZHFTYOQ-XTEPFMGCSA-N
• XLogP: 7.56
• 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	559.85
LogP ≤ 5	7.56
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-[(5R,10bS)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate?

The IUPAC name of [4-[(5R,10bS)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate (CID 98424099) is [4-[(5R,10bS)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate.

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

The canonical SMILES for [4-[(5R,10bS)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate is O=C(Oc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN23)cc1)c1ccc(Br)cc1.

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

The InChIKey is CVHOVUOZHFTYOQ-XTEPFMGCSA-N. The full InChI is InChI=1S/C29H20BrClN2O3/c30-21-11-5-20(6-12-21)29(34)35-23-15-9-19(10-16-23)28-33-26(24-3-1-2-4-27(24)36-28)17-25(32-33)18-7-13-22(31)14-8-18/h1-16,26,28H,17H2/t26-,28+/m0/s1.

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

[4-[(5R,10bS)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate has a molecular weight of 559.85 g/mol, XLogP of 7.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5R,10bS)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 98424099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).