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

C28H27BrN2O3 — CID 40944628

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

(5R,10bS)-9-bromo-2-(4-propan-2-yloxyphenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 40944628) has the molecular formula C28H27BrN2O3 and a molecular weight of 519.44 g/mol. Its IUPAC name is (5R,10bS)-9-bromo-2-(4-propan-2-yloxyphenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5R,10bS)-9-bromo-2-(4-propan-2-yloxyphenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 40944628
• Molecular Formula: C28H27BrN2O3
• Molecular Weight: 519.44 g/mol
• Exact Mass: 518.12
• IUPAC Name: (5R,10bS)-9-bromo-2-(4-propan-2-yloxyphenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: C=CCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(OC(C)C)cc4)=NN23)cc1
• InChI: InChI=1S/C28H27BrN2O3/c1-4-15-32-22-10-7-20(8-11-22)28-31-26(24-16-21(29)9-14-27(24)34-28)17-25(30-31)19-5-12-23(13-6-19)33-18(2)3/h4-14,16,18,26,28H,1,15,17H2,2-3H3/t26-,28+/m0/s1
• InChIKey: DYIBOCZBSARDDP-XTEPFMGCSA-N
• XLogP: 7.04
• TPSA: 43.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.44
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-2-(4-propan-2-yloxyphenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5R,10bS)-9-bromo-2-(4-propan-2-yloxyphenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 40944628) is (5R,10bS)-9-bromo-2-(4-propan-2-yloxyphenyl)-5-(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-2-(4-propan-2-yloxyphenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5R,10bS)-9-bromo-2-(4-propan-2-yloxyphenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is C=CCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(OC(C)C)cc4)=NN23)cc1.

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

The InChIKey is DYIBOCZBSARDDP-XTEPFMGCSA-N. The full InChI is InChI=1S/C28H27BrN2O3/c1-4-15-32-22-10-7-20(8-11-22)28-31-26(24-16-21(29)9-14-27(24)34-28)17-25(30-31)19-5-12-23(13-6-19)33-18(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-2-(4-propan-2-yloxyphenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

(5R,10bS)-9-bromo-2-(4-propan-2-yloxyphenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 519.44 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10bS)-9-bromo-2-(4-propan-2-yloxyphenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 40944628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).