6-[[(7-fluoro-2-methylquinazolin-5-yl)amino]methyl]-9,9-dimethyl-7-(trifluoromethyl)-2,3,6,8-tetrahydrobenzo[g][1]benzofuran-7-ol

C25H25F4N3O2 — CID 69449852

About 6-[[(7-fluoro-2-methylquinazolin-5-yl)amino]methyl]-9,9-dimethyl-7-(trifluoromethyl)-2,3,6,8-tetrahydrobenzo[g][1]benzofuran-7-ol

6-[[(7-fluoro-2-methylquinazolin-5-yl)amino]methyl]-9,9-dimethyl-7-(trifluoromethyl)-2,3,6,8-tetrahydrobenzo[g][1]benzofuran-7-ol (PubChem CID 69449852) has the molecular formula C25H25F4N3O2 and a molecular weight of 475.49 g/mol. Its IUPAC name is 6-[[(7-fluoro-2-methylquinazolin-5-yl)amino]methyl]-9,9-dimethyl-7-(trifluoromethyl)-2,3,6,8-tetrahydrobenzo[g][1]benzofuran-7-ol.

Molecular Properties

• Compound Name: 6-[[(7-fluoro-2-methylquinazolin-5-yl)amino]methyl]-9,9-dimethyl-7-(trifluoromethyl)-2,3,6,8-tetrahydrobenzo[g][1]benzofuran-7-ol
• PubChem CID: 69449852
• Molecular Formula: C25H25F4N3O2
• Molecular Weight: 475.49 g/mol
• Exact Mass: 475.19
• IUPAC Name: 6-[[(7-fluoro-2-methylquinazolin-5-yl)amino]methyl]-9,9-dimethyl-7-(trifluoromethyl)-2,3,6,8-tetrahydrobenzo[g][1]benzofuran-7-ol
• SMILES: Cc1ncc2c(NCC3c4ccc5c(c4C(C)(C)CC3(O)C(F)(F)F)OCC5)cc(F)cc2n1
• InChI: InChI=1S/C25H25F4N3O2/c1-13-30-10-17-19(8-15(26)9-20(17)32-13)31-11-18-16-5-4-14-6-7-34-22(14)21(16)23(2,3)12-24(18,33)25(27,28)29/h4-5,8-10,18,31,33H,6-7,11-12H2,1-3H3
• InChIKey: XNEJIYCANWVRIN-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 67.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.49
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[[(7-fluoro-2-methylquinazolin-5-yl)amino]methyl]-9,9-dimethyl-7-(trifluoromethyl)-2,3,6,8-tetrahydrobenzo[g][1]benzofuran-7-ol?

The IUPAC name of 6-[[(7-fluoro-2-methylquinazolin-5-yl)amino]methyl]-9,9-dimethyl-7-(trifluoromethyl)-2,3,6,8-tetrahydrobenzo[g][1]benzofuran-7-ol (CID 69449852) is 6-[[(7-fluoro-2-methylquinazolin-5-yl)amino]methyl]-9,9-dimethyl-7-(trifluoromethyl)-2,3,6,8-tetrahydrobenzo[g][1]benzofuran-7-ol.

What is the SMILES notation for 6-[[(7-fluoro-2-methylquinazolin-5-yl)amino]methyl]-9,9-dimethyl-7-(trifluoromethyl)-2,3,6,8-tetrahydrobenzo[g][1]benzofuran-7-ol?

The canonical SMILES for 6-[[(7-fluoro-2-methylquinazolin-5-yl)amino]methyl]-9,9-dimethyl-7-(trifluoromethyl)-2,3,6,8-tetrahydrobenzo[g][1]benzofuran-7-ol is Cc1ncc2c(NCC3c4ccc5c(c4C(C)(C)CC3(O)C(F)(F)F)OCC5)cc(F)cc2n1.

What is the InChIKey of 6-[[(7-fluoro-2-methylquinazolin-5-yl)amino]methyl]-9,9-dimethyl-7-(trifluoromethyl)-2,3,6,8-tetrahydrobenzo[g][1]benzofuran-7-ol?

The InChIKey is XNEJIYCANWVRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N3O2/c1-13-30-10-17-19(8-15(26)9-20(17)32-13)31-11-18-16-5-4-14-6-7-34-22(14)21(16)23(2,3)12-24(18,33)25(27,28)29/h4-5,8-10,18,31,33H,6-7,11-12H2,1-3H3.

What are the key properties of 6-[[(7-fluoro-2-methylquinazolin-5-yl)amino]methyl]-9,9-dimethyl-7-(trifluoromethyl)-2,3,6,8-tetrahydrobenzo[g][1]benzofuran-7-ol?

6-[[(7-fluoro-2-methylquinazolin-5-yl)amino]methyl]-9,9-dimethyl-7-(trifluoromethyl)-2,3,6,8-tetrahydrobenzo[g][1]benzofuran-7-ol has a molecular weight of 475.49 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(7-fluoro-2-methylquinazolin-5-yl)amino]methyl]-9,9-dimethyl-7-(trifluoromethyl)-2,3,6,8-tetrahydrobenzo[g][1]benzofuran-7-ol is sourced from PubChem (CID 69449852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).