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

C26H24N2O2 — CID 7212661

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

(5R,10bS)-5-(4-methylphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 7212661) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is (5R,10bS)-5-(4-methylphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5R,10bS)-5-(4-methylphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 7212661
• Molecular Formula: C26H24N2O2
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.18
• IUPAC Name: (5R,10bS)-5-(4-methylphenyl)-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)cc4)Oc4ccccc4[C@@H]3C2)cc1
• InChI: InChI=1S/C26H24N2O2/c1-3-16-29-21-14-12-19(13-15-21)23-17-24-22-6-4-5-7-25(22)30-26(28(24)27-23)20-10-8-18(2)9-11-20/h3-15,24,26H,1,16-17H2,2H3/t24-,26+/m0/s1
• InChIKey: AWANRNLPVLXUCH-AZGAKELHSA-N
• XLogP: 5.80
• TPSA: 34.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	5.80
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)-5-(4-methylphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5R,10bS)-5-(4-methylphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 7212661) is (5R,10bS)-5-(4-methylphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

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

The canonical SMILES for (5R,10bS)-5-(4-methylphenyl)-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)cc4)Oc4ccccc4[C@@H]3C2)cc1.

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

The InChIKey is AWANRNLPVLXUCH-AZGAKELHSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-3-16-29-21-14-12-19(13-15-21)23-17-24-22-6-4-5-7-25(22)30-26(28(24)27-23)20-10-8-18(2)9-11-20/h3-15,24,26H,1,16-17H2,2H3/t24-,26+/m0/s1.

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

(5R,10bS)-5-(4-methylphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 396.49 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10bS)-5-(4-methylphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 7212661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).