5-[(5R,10bR)-2-(5-chloro-2-hydroxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol

C24H21ClN2O5 — CID 136878101

About 5-[(5R,10bR)-2-(5-chloro-2-hydroxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol

5-[(5R,10bR)-2-(5-chloro-2-hydroxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol (PubChem CID 136878101) has the molecular formula C24H21ClN2O5 and a molecular weight of 452.89 g/mol. Its IUPAC name is 5-[(5R,10bR)-2-(5-chloro-2-hydroxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol.

Molecular Properties

• Compound Name: 5-[(5R,10bR)-2-(5-chloro-2-hydroxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol
• PubChem CID: 136878101
• Molecular Formula: C24H21ClN2O5
• Molecular Weight: 452.89 g/mol
• Exact Mass: 452.11
• IUPAC Name: 5-[(5R,10bR)-2-(5-chloro-2-hydroxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol
• SMILES: COc1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(Cl)ccc4O)=NN32)cc1O
• InChI: InChI=1S/C24H21ClN2O5/c1-30-21-9-6-13(10-20(21)29)24-27-18(15-4-3-5-22(31-2)23(15)32-24)12-17(26-27)16-11-14(25)7-8-19(16)28/h3-11,18,24,28-29H,12H2,1-2H3/t18-,24-/m1/s1
• InChIKey: ANSUCXYFEVGAAW-HOYKHHGWSA-N
• XLogP: 5.01
• TPSA: 83.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.89
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(5R,10bR)-2-(5-chloro-2-hydroxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol?

The IUPAC name of 5-[(5R,10bR)-2-(5-chloro-2-hydroxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol (CID 136878101) is 5-[(5R,10bR)-2-(5-chloro-2-hydroxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol.

What is the SMILES notation for 5-[(5R,10bR)-2-(5-chloro-2-hydroxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol?

The canonical SMILES for 5-[(5R,10bR)-2-(5-chloro-2-hydroxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol is COc1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(Cl)ccc4O)=NN32)cc1O.

What is the InChIKey of 5-[(5R,10bR)-2-(5-chloro-2-hydroxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol?

The InChIKey is ANSUCXYFEVGAAW-HOYKHHGWSA-N. The full InChI is InChI=1S/C24H21ClN2O5/c1-30-21-9-6-13(10-20(21)29)24-27-18(15-4-3-5-22(31-2)23(15)32-24)12-17(26-27)16-11-14(25)7-8-19(16)28/h3-11,18,24,28-29H,12H2,1-2H3/t18-,24-/m1/s1.

What are the key properties of 5-[(5R,10bR)-2-(5-chloro-2-hydroxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol?

5-[(5R,10bR)-2-(5-chloro-2-hydroxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol has a molecular weight of 452.89 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5R,10bR)-2-(5-chloro-2-hydroxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol is sourced from PubChem (CID 136878101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).