2-[[7-amino-9-(3-fluoro-5-hydroxyphenyl)-1,2,4,6-tetrazonin-2-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one

C28H20BrF4N7O2 — CID 129215698

About 2-[[7-amino-9-(3-fluoro-5-hydroxyphenyl)-1,2,4,6-tetrazonin-2-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one

2-[[7-amino-9-(3-fluoro-5-hydroxyphenyl)-1,2,4,6-tetrazonin-2-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one (PubChem CID 129215698) has the molecular formula C28H20BrF4N7O2 and a molecular weight of 642.41 g/mol. Its IUPAC name is 2-[[7-amino-9-(3-fluoro-5-hydroxyphenyl)-1,2,4,6-tetrazonin-2-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[[7-amino-9-(3-fluoro-5-hydroxyphenyl)-1,2,4,6-tetrazonin-2-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
• PubChem CID: 129215698
• Molecular Formula: C28H20BrF4N7O2
• Molecular Weight: 642.41 g/mol
• Exact Mass: 641.08
• IUPAC Name: 2-[[7-amino-9-(3-fluoro-5-hydroxyphenyl)-1,2,4,6-tetrazonin-2-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
• SMILES: Nc1cc(-c2cc(O)cc(F)c2)nn(Cc2nc3cccc(Br)c3c(=O)n2Cc2ccccc2C(F)(F)F)cncn1
• InChI: InChI=1S/C28H20BrF4N7O2/c29-21-6-3-7-22-26(21)27(42)40(12-16-4-1-2-5-20(16)28(31,32)33)25(37-22)13-39-15-35-14-36-24(34)11-23(38-39)17-8-18(30)10-19(41)9-17/h1-11,14-15,41H,12-13,34H2/b24-11-,35-15-,36-14-,38-23+
• InChIKey: GRTQMIUBQKYOJA-AOPBTNGWSA-N
• XLogP: 5.48
• TPSA: 124.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.41
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[7-amino-9-(3-fluoro-5-hydroxyphenyl)-1,2,4,6-tetrazonin-2-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?

The IUPAC name of 2-[[7-amino-9-(3-fluoro-5-hydroxyphenyl)-1,2,4,6-tetrazonin-2-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one (CID 129215698) is 2-[[7-amino-9-(3-fluoro-5-hydroxyphenyl)-1,2,4,6-tetrazonin-2-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one.

What is the SMILES notation for 2-[[7-amino-9-(3-fluoro-5-hydroxyphenyl)-1,2,4,6-tetrazonin-2-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?

The canonical SMILES for 2-[[7-amino-9-(3-fluoro-5-hydroxyphenyl)-1,2,4,6-tetrazonin-2-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one is Nc1cc(-c2cc(O)cc(F)c2)nn(Cc2nc3cccc(Br)c3c(=O)n2Cc2ccccc2C(F)(F)F)cncn1.

What is the InChIKey of 2-[[7-amino-9-(3-fluoro-5-hydroxyphenyl)-1,2,4,6-tetrazonin-2-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?

The InChIKey is GRTQMIUBQKYOJA-AOPBTNGWSA-N. The full InChI is InChI=1S/C28H20BrF4N7O2/c29-21-6-3-7-22-26(21)27(42)40(12-16-4-1-2-5-20(16)28(31,32)33)25(37-22)13-39-15-35-14-36-24(34)11-23(38-39)17-8-18(30)10-19(41)9-17/h1-11,14-15,41H,12-13,34H2/b24-11-,35-15-,36-14-,38-23+.

What are the key properties of 2-[[7-amino-9-(3-fluoro-5-hydroxyphenyl)-1,2,4,6-tetrazonin-2-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?

2-[[7-amino-9-(3-fluoro-5-hydroxyphenyl)-1,2,4,6-tetrazonin-2-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one has a molecular weight of 642.41 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-amino-9-(3-fluoro-5-hydroxyphenyl)-1,2,4,6-tetrazonin-2-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one is sourced from PubChem (CID 129215698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).