(5R,10bS)-9-bromo-5-(4-propan-2-ylphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C28H27BrN2O2 — CID 40914491

About (5R,10bS)-9-bromo-5-(4-propan-2-ylphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bS)-9-bromo-5-(4-propan-2-ylphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 40914491) has the molecular formula C28H27BrN2O2 and a molecular weight of 503.44 g/mol. Its IUPAC name is (5R,10bS)-9-bromo-5-(4-propan-2-ylphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5R,10bS)-9-bromo-5-(4-propan-2-ylphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 40914491
• Molecular Formula: C28H27BrN2O2
• Molecular Weight: 503.44 g/mol
• Exact Mass: 502.13
• IUPAC Name: (5R,10bS)-9-bromo-5-(4-propan-2-ylphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: C=CCOc1ccc(C2=NN3[C@@H](c4ccc(C(C)C)cc4)Oc4ccc(Br)cc4[C@@H]3C2)cc1
• InChI: InChI=1S/C28H27BrN2O2/c1-4-15-32-23-12-9-20(10-13-23)25-17-26-24-16-22(29)11-14-27(24)33-28(31(26)30-25)21-7-5-19(6-8-21)18(2)3/h4-14,16,18,26,28H,1,15,17H2,2-3H3/t26-,28+/m0/s1
• InChIKey: PLXFFWUGEDLSES-XTEPFMGCSA-N
• XLogP: 7.38
• TPSA: 34.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.44
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5R,10bS)-9-bromo-5-(4-propan-2-ylphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 40914491) is (5R,10bS)-9-bromo-5-(4-propan-2-ylphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

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

The canonical SMILES for (5R,10bS)-9-bromo-5-(4-propan-2-ylphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is C=CCOc1ccc(C2=NN3[C@@H](c4ccc(C(C)C)cc4)Oc4ccc(Br)cc4[C@@H]3C2)cc1.

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

The InChIKey is PLXFFWUGEDLSES-XTEPFMGCSA-N. The full InChI is InChI=1S/C28H27BrN2O2/c1-4-15-32-23-12-9-20(10-13-23)25-17-26-24-16-22(29)11-14-27(24)33-28(31(26)30-25)21-7-5-19(6-8-21)18(2)3/h4-14,16,18,26,28H,1,15,17H2,2-3H3/t26-,28+/m0/s1.

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

(5R,10bS)-9-bromo-5-(4-propan-2-ylphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 503.44 g/mol, XLogP of 7.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10bS)-9-bromo-5-(4-propan-2-ylphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 40914491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).