[(5R)-2-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.2]nonan-6-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C25H24FN7O — CID 163488753

About [(5R)-2-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.2]nonan-6-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(5R)-2-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.2]nonan-6-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 163488753) has the molecular formula C25H24FN7O and a molecular weight of 457.51 g/mol. Its IUPAC name is [(5R)-2-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.2]nonan-6-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(5R)-2-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.2]nonan-6-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 163488753
• Molecular Formula: C25H24FN7O
• Molecular Weight: 457.51 g/mol
• Exact Mass: 457.20
• IUPAC Name: [(5R)-2-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.2]nonan-6-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
• SMILES: Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC[C@@H]2CCN3c2ncc3cc(F)ccc3n2)c1
• InChI: InChI=1S/C25H24FN7O/c1-16-2-7-23(33-28-9-10-29-33)21(12-16)24(34)32-15-20-5-4-19(32)8-11-31(20)25-27-14-17-13-18(26)3-6-22(17)30-25/h2-3,6-7,9-10,12-14,19-20H,4-5,8,11,15H2,1H3/t19-,20?/m1/s1
• InChIKey: CKUIHXLVZDZXQV-FIWHBWSRSA-N
• XLogP: 3.54
• TPSA: 80.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.51
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(5R)-2-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.2]nonan-6-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [(5R)-2-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.2]nonan-6-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 163488753) is [(5R)-2-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.2]nonan-6-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [(5R)-2-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.2]nonan-6-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [(5R)-2-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.2]nonan-6-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC[C@@H]2CCN3c2ncc3cc(F)ccc3n2)c1.

What is the InChIKey of [(5R)-2-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.2]nonan-6-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

The InChIKey is CKUIHXLVZDZXQV-FIWHBWSRSA-N. The full InChI is InChI=1S/C25H24FN7O/c1-16-2-7-23(33-28-9-10-29-33)21(12-16)24(34)32-15-20-5-4-19(32)8-11-31(20)25-27-14-17-13-18(26)3-6-22(17)30-25/h2-3,6-7,9-10,12-14,19-20H,4-5,8,11,15H2,1H3/t19-,20?/m1/s1.

What are the key properties of [(5R)-2-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.2]nonan-6-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

[(5R)-2-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.2]nonan-6-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 457.51 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R)-2-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.2]nonan-6-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 163488753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).