2-[(5R,10bR)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol

C23H20N2O3 — CID 136877906

About 2-[(5R,10bR)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol

2-[(5R,10bR)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (PubChem CID 136877906) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-[(5R,10bR)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[(5R,10bR)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
• PubChem CID: 136877906
• Molecular Formula: C23H20N2O3
• Molecular Weight: 372.42 g/mol
• Exact Mass: 372.15
• IUPAC Name: 2-[(5R,10bR)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
• SMILES: COc1cccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccccc4O)=NN32)c1
• InChI: InChI=1S/C23H20N2O3/c1-27-16-8-6-7-15(13-16)23-25-20(18-10-3-5-12-22(18)28-23)14-19(24-25)17-9-2-4-11-21(17)26/h2-13,20,23,26H,14H2,1H3/t20-,23-/m1/s1
• InChIKey: JUFATVCUNXPDPU-NFBKMPQASA-N
• XLogP: 4.64
• TPSA: 54.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.42
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,10bR)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?

The IUPAC name of 2-[(5R,10bR)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (CID 136877906) is 2-[(5R,10bR)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.

What is the SMILES notation for 2-[(5R,10bR)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?

The canonical SMILES for 2-[(5R,10bR)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is COc1cccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccccc4O)=NN32)c1.

What is the InChIKey of 2-[(5R,10bR)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?

The InChIKey is JUFATVCUNXPDPU-NFBKMPQASA-N. The full InChI is InChI=1S/C23H20N2O3/c1-27-16-8-6-7-15(13-16)23-25-20(18-10-3-5-12-22(18)28-23)14-19(24-25)17-9-2-4-11-21(17)26/h2-13,20,23,26H,14H2,1H3/t20-,23-/m1/s1.

What are the key properties of 2-[(5R,10bR)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?

2-[(5R,10bR)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol has a molecular weight of 372.42 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,10bR)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is sourced from PubChem (CID 136877906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).