5-(1,3-benzodioxol-5-yl)-7,9-dichloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C27H18Cl2N2O3 — CID 4610147

About 5-(1,3-benzodioxol-5-yl)-7,9-dichloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

5-(1,3-benzodioxol-5-yl)-7,9-dichloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 4610147) has the molecular formula C27H18Cl2N2O3 and a molecular weight of 489.36 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-7,9-dichloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yl)-7,9-dichloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 4610147
• Molecular Formula: C27H18Cl2N2O3
• Molecular Weight: 489.36 g/mol
• Exact Mass: 488.07
• IUPAC Name: 5-(1,3-benzodioxol-5-yl)-7,9-dichloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: Clc1cc(Cl)c2c(c1)C1CC(c3ccc4ccccc4c3)=NN1C(c1ccc3c(c1)OCO3)O2
• InChI: InChI=1S/C27H18Cl2N2O3/c28-19-11-20-23-13-22(17-6-5-15-3-1-2-4-16(15)9-17)30-31(23)27(34-26(20)21(29)12-19)18-7-8-24-25(10-18)33-14-32-24/h1-12,23,27H,13-14H2
• InChIKey: PUKFFHDKQXVJAY-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 43.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.36
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-7,9-dichloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of 5-(1,3-benzodioxol-5-yl)-7,9-dichloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 4610147) is 5-(1,3-benzodioxol-5-yl)-7,9-dichloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-7,9-dichloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-7,9-dichloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Clc1cc(Cl)c2c(c1)C1CC(c3ccc4ccccc4c3)=NN1C(c1ccc3c(c1)OCO3)O2.

What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-7,9-dichloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is PUKFFHDKQXVJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2N2O3/c28-19-11-20-23-13-22(17-6-5-15-3-1-2-4-16(15)9-17)30-31(23)27(34-26(20)21(29)12-19)18-7-8-24-25(10-18)33-14-32-24/h1-12,23,27H,13-14H2.

What are the key properties of 5-(1,3-benzodioxol-5-yl)-7,9-dichloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

5-(1,3-benzodioxol-5-yl)-7,9-dichloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 489.36 g/mol, XLogP of 7.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-yl)-7,9-dichloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 4610147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).