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

C26H18Cl2N2O2 — CID 92836977

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

2-[(5S,10bS)-9-chloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol (PubChem CID 92836977) has the molecular formula C26H18Cl2N2O2 and a molecular weight of 461.35 g/mol. Its IUPAC name is 2-[(5S,10bS)-9-chloro-2-naphthalen-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-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol
• PubChem CID: 92836977
• Molecular Formula: C26H18Cl2N2O2
• Molecular Weight: 461.35 g/mol
• Exact Mass: 460.07
• IUPAC Name: 2-[(5S,10bS)-9-chloro-2-naphthalen-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(c3ccc4ccccc4c3)=NN21
• InChI: InChI=1S/C26H18Cl2N2O2/c27-18-7-9-24(31)21(13-18)26-30-23(20-12-19(28)8-10-25(20)32-26)14-22(29-30)17-6-5-15-3-1-2-4-16(15)11-17/h1-13,23,26,31H,14H2/t23-,26-/m0/s1
• InChIKey: JJBMMVFNUIDPEW-OZXSUGGESA-N
• XLogP: 7.09
• TPSA: 45.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.35
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-naphthalen-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-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol (CID 92836977) is 2-[(5S,10bS)-9-chloro-2-naphthalen-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-naphthalen-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-naphthalen-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(c3ccc4ccccc4c3)=NN21.

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

The InChIKey is JJBMMVFNUIDPEW-OZXSUGGESA-N. The full InChI is InChI=1S/C26H18Cl2N2O2/c27-18-7-9-24(31)21(13-18)26-30-23(20-12-19(28)8-10-25(20)32-26)14-22(29-30)17-6-5-15-3-1-2-4-16(15)11-17/h1-13,23,26,31H,14H2/t23-,26-/m0/s1.

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

2-[(5S,10bS)-9-chloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol has a molecular weight of 461.35 g/mol, XLogP of 7.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,10bS)-9-chloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol is sourced from PubChem (CID 92836977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).