2-[(5R,10bR)-7-methoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol

C23H21N3O4 — CID 136753590

About 2-[(5R,10bR)-7-methoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol

2-[(5R,10bR)-7-methoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol (PubChem CID 136753590) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[(5R,10bR)-7-methoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol.

Molecular Properties

• Compound Name: 2-[(5R,10bR)-7-methoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
• PubChem CID: 136753590
• Molecular Formula: C23H21N3O4
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.15
• IUPAC Name: 2-[(5R,10bR)-7-methoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
• SMILES: COc1ccc(O)c(C2=NN3[C@H](C2)c2cccc(OC)c2O[C@@H]3c2cccnc2)c1
• InChI: InChI=1S/C23H21N3O4/c1-28-15-8-9-20(27)17(11-15)18-12-19-16-6-3-7-21(29-2)22(16)30-23(26(19)25-18)14-5-4-10-24-13-14/h3-11,13,19,23,27H,12H2,1-2H3/t19-,23-/m1/s1
• InChIKey: WKSDBLBRXRREHS-AUSIDOKSSA-N
• XLogP: 4.05
• TPSA: 76.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
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 2-[(5R,10bR)-7-methoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol?

The IUPAC name of 2-[(5R,10bR)-7-methoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol (CID 136753590) is 2-[(5R,10bR)-7-methoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol.

What is the SMILES notation for 2-[(5R,10bR)-7-methoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol?

The canonical SMILES for 2-[(5R,10bR)-7-methoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol is COc1ccc(O)c(C2=NN3[C@H](C2)c2cccc(OC)c2O[C@@H]3c2cccnc2)c1.

What is the InChIKey of 2-[(5R,10bR)-7-methoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol?

The InChIKey is WKSDBLBRXRREHS-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-28-15-8-9-20(27)17(11-15)18-12-19-16-6-3-7-21(29-2)22(16)30-23(26(19)25-18)14-5-4-10-24-13-14/h3-11,13,19,23,27H,12H2,1-2H3/t19-,23-/m1/s1.

What are the key properties of 2-[(5R,10bR)-7-methoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol?

2-[(5R,10bR)-7-methoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol has a molecular weight of 403.44 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,10bR)-7-methoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol is sourced from PubChem (CID 136753590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).