9-bromo-2',2'-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]

C26H25BrN2O2 — CID 3450055

About 9-bromo-2',2'-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]

9-bromo-2',2'-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane] (PubChem CID 3450055) has the molecular formula C26H25BrN2O2 and a molecular weight of 477.40 g/mol. Its IUPAC name is 9-bromo-2',2'-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane].

Molecular Properties

• Compound Name: 9-bromo-2',2'-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
• PubChem CID: 3450055
• Molecular Formula: C26H25BrN2O2
• Molecular Weight: 477.40 g/mol
• Exact Mass: 476.11
• IUPAC Name: 9-bromo-2',2'-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
• SMILES: CC1(C)CC2(CCO1)Oc1ccc(Br)cc1C1CC(c3ccc4ccccc4c3)=NN12
• InChI: InChI=1S/C26H25BrN2O2/c1-25(2)16-26(11-12-30-25)29-23(21-14-20(27)9-10-24(21)31-26)15-22(28-29)19-8-7-17-5-3-4-6-18(17)13-19/h3-10,13-14,23H,11-12,15-16H2,1-2H3
• InChIKey: QPXBBZUNFSLJAX-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 34.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.40
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-bromo-2',2'-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]?

The IUPAC name of 9-bromo-2',2'-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane] (CID 3450055) is 9-bromo-2',2'-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane].

What is the SMILES notation for 9-bromo-2',2'-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]?

The canonical SMILES for 9-bromo-2',2'-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane] is CC1(C)CC2(CCO1)Oc1ccc(Br)cc1C1CC(c3ccc4ccccc4c3)=NN12.

What is the InChIKey of 9-bromo-2',2'-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]?

The InChIKey is QPXBBZUNFSLJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O2/c1-25(2)16-26(11-12-30-25)29-23(21-14-20(27)9-10-24(21)31-26)15-22(28-29)19-8-7-17-5-3-4-6-18(17)13-19/h3-10,13-14,23H,11-12,15-16H2,1-2H3.

What are the key properties of 9-bromo-2',2'-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]?

9-bromo-2',2'-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane] has a molecular weight of 477.40 g/mol, XLogP of 6.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-2',2'-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane] is sourced from PubChem (CID 3450055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).