2-[(5S,10bS)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol

C20H14Cl2N2O3 — CID 92836298

About 2-[(5S,10bS)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol

2-[(5S,10bS)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol (PubChem CID 92836298) has the molecular formula C20H14Cl2N2O3 and a molecular weight of 401.25 g/mol. Its IUPAC name is 2-[(5S,10bS)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol.

Molecular Properties

• Compound Name: 2-[(5S,10bS)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol
• PubChem CID: 92836298
• Molecular Formula: C20H14Cl2N2O3
• Molecular Weight: 401.25 g/mol
• Exact Mass: 400.04
• IUPAC Name: 2-[(5S,10bS)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol
• SMILES: Oc1ccc(Cl)cc1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccco3)=NN21
• InChI: InChI=1S/C20H14Cl2N2O3/c21-11-3-5-17(25)14(9-11)20-24-16(10-15(23-24)19-2-1-7-26-19)13-8-12(22)4-6-18(13)27-20/h1-9,16,20,25H,10H2/t16-,20-/m0/s1
• InChIKey: IUKUBAILIDRNDQ-JXFKEZNVSA-N
• XLogP: 5.53
• TPSA: 58.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.25
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,10bS)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol?

The IUPAC name of 2-[(5S,10bS)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol (CID 92836298) is 2-[(5S,10bS)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol.

What is the SMILES notation for 2-[(5S,10bS)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol?

The canonical SMILES for 2-[(5S,10bS)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol is Oc1ccc(Cl)cc1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccco3)=NN21.

What is the InChIKey of 2-[(5S,10bS)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol?

The InChIKey is IUKUBAILIDRNDQ-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H14Cl2N2O3/c21-11-3-5-17(25)14(9-11)20-24-16(10-15(23-24)19-2-1-7-26-19)13-8-12(22)4-6-18(13)27-20/h1-9,16,20,25H,10H2/t16-,20-/m0/s1.

What are the key properties of 2-[(5S,10bS)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol?

2-[(5S,10bS)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol has a molecular weight of 401.25 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,10bS)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol is sourced from PubChem (CID 92836298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).